N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propionamide

ID: ALA1956428

Cas Number: 61627-58-5

PubChem CID: 810647

Product Number: N699096, Order Now?

Max Phase: Preclinical

Molecular Formula: C12H14N2OS

Molecular Weight: 234.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1sc2c(c1C#N)CCCC2

Standard InChI:  InChI=1S/C12H14N2OS/c1-2-11(15)14-12-9(7-13)8-5-3-4-6-10(8)16-12/h2-6H2,1H3,(H,14,15)

Standard InChI Key:  CIQULTXYCPXNMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6575  -25.2304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193  -24.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553  -23.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845  -24.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268  -23.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689  -23.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656  -23.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235  -24.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843  -24.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338  -23.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121  -22.6041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382  -25.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510  -24.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700  -25.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446  -23.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763  -25.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  1  1  0
 10 11  3  0
  3 10  1  0
  1  2  1  0
  2 12  1  0
  2  3  2  0
 12 13  1  0
  3  5  1  0
 13 14  1  0
  4  5  2  0
 13 15  2  0
  4  9  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1956428

   N-(3-Cyano-4，5，6，7-tetrahydrobenzo[b]thiophen-2-yl)propionamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 234.32

Molecular Weight (Monoisotopic): 234.0827

AlogP: 2.85

#Rotatable Bonds: 2

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.51

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -2.70

References

1. Harikrishnan LS, Srivastava N, Kayser LE, Nirschl DS, Kumaragurubaran K, Roy A, Gupta A, Karmakar S, Karatt T, Mathur A, Burford NT, Chen J, Kong Y, Cvijic M, Cooper CB, Poss MA, Trainor GL, Wong TW..  (2012)  Identification and optimization of small molecule antagonists of vasoactive intestinal peptide receptor-1 (VIPR1).,  22  (6): [PMID:22365758] [10.1016/j.bmcl.2012.01.082]

Source

Source(1):

• Scientific Literature