(S)-2-(4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl)ethan-1-amine

ID: ALA5079591

PubChem CID: 67258500

Max Phase: Preclinical

Molecular Formula: C9H13NOS

Molecular Weight: 183.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCC[C@@H]1OCCc2ccsc21

Standard InChI:  InChI=1S/C9H13NOS/c10-4-1-8-9-7(2-5-11-8)3-6-12-9/h3,6,8H,1-2,4-5,10H2/t8-/m0/s1

Standard InChI Key:  JXUCWBWBFKYBEM-QMMMGPOBSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   24.9615  -21.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9615  -22.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6668  -23.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6668  -21.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3720  -21.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3765  -22.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1517  -22.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6264  -22.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1445  -21.5320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6668  -20.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9591  -20.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9591  -19.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  1  1
 10 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5079591

   2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]ethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 183.28

Molecular Weight (Monoisotopic): 183.0718

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.97

CX LogP: 1.12

CX LogD: -1.32

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.76

Np Likeness Score: -0.50

References

1. Heffernan MLR, Herman LW, Brown S, Jones PG, Shao L, Hewitt MC, Campbell JE, Dedic N, Hopkins SC, Koblan KS, Xie L..  (2022)  Ulotaront: A TAAR1 Agonist for the Treatment of Schizophrenia.,  13  (1.0): [PMID:35047111] [10.1021/acsmedchemlett.1c00527]

Source

Source(1):

• Scientific Literature