2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile

C25H20N2S — CID 3053933

IUPAC2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1Cc2c(sc3ccccc23)C(c2ccccc2)C1
InChIInChI=1S/C25H20N2S/c26-14-19-10-4-5-11-20(19)15-27-16-22(18-8-2-1-3-9-18)25-23(17-27)21-12-6-7-13-24(21)28-25/h1-13,22H,15-17H2
InChIKeyZXRJBPRUPXQQLI-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.92
Rot. Bonds3

About 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile

2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile (PubChem CID 3053933) has the molecular formula C25H20N2S and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile
PubChem CID3053933
Molecular FormulaC25H20N2S
Molecular Weight380.52 g/mol
Exact Mass380.13
IUPAC Name2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1Cc2c(sc3ccccc23)C(c2ccccc2)C1
InChIInChI=1S/C25H20N2S/c26-14-19-10-4-5-11-20(19)15-27-16-22(18-8-2-1-3-9-18)25-23(17-27)21-12-6-7-13-24(21)28-25/h1-13,22H,15-17H2
InChIKeyZXRJBPRUPXQQLI-UHFFFAOYSA-N
XLogP5.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile (CID 3053933) is 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile is N#Cc1ccccc1CN1Cc2c(sc3ccccc23)C(c2ccccc2)C1.
What is the InChIKey of 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile?
The InChIKey is ZXRJBPRUPXQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2S/c26-14-19-10-4-5-11-20(19)15-27-16-22(18-8-2-1-3-9-18)25-23(17-27)21-12-6-7-13-24(21)28-25/h1-13,22H,15-17H2.
What are the key properties of 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile?
2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile has a molecular weight of 380.52 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 3053933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).