2-(4-Methylsulfanyl-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

ID: ALA179916

Chembl Id: CHEMBL179916

PubChem CID: 775009

Max Phase: Preclinical

Molecular Formula: C17H16N2OS2

Molecular Weight: 328.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1

Standard InChI:  InChI=1S/C17H16N2OS2/c1-21-11-8-6-10(7-9-11)15-18-16(20)14-12-4-2-3-5-13(12)22-17(14)19-15/h6-9H,2-5H2,1H3,(H,18,19,20)

Standard InChI Key:  VQBRXXZGWAGVHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA179916

   2-[4-(methylsulfanyl)phenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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: 328.46

Molecular Weight (Monoisotopic): 328.0704

AlogP: 4.66

#Rotatable Bonds: 2

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.22

CX Basic pKa: 0.38

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -2.10

References

1. Wang YD, Johnson S, Powell D, McGinnis JP, Miranda M, Rabindran SK..  (2005)  Inhibition of tumor cell proliferation by thieno[2,3-d]pyrimidin-4(1H)-one-based analogs.,  15  (16): [PMID:16005212] [10.1016/j.bmcl.2005.05.127]

Source

Source(1):

• Scientific Literature