3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile

C16H12N2OS — CID 114485997

IUPAC3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc2sccc2c1=O
InChIInChI=1S/C16H12N2OS/c1-11-8-12(9-17)2-3-13(11)10-18-6-4-15-14(16(18)19)5-7-20-15/h2-8H,10H2,1H3
InChIKeyKBCCECMGUPXMDD-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.29
Rot. Bonds2

About 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile

3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile (PubChem CID 114485997) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
PubChem CID114485997
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc2sccc2c1=O
InChIInChI=1S/C16H12N2OS/c1-11-8-12(9-17)2-3-13(11)10-18-6-4-15-14(16(18)19)5-7-20-15/h2-8H,10H2,1H3
InChIKeyKBCCECMGUPXMDD-UHFFFAOYSA-N
XLogP3.29
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-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

Related Compounds

4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
2-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
CID 115886541
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
5-[(4-amino-2-fluorophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 112556954
5-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 103985492
4-[(5-amino-3-bromo-4-methyl-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480903
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
5-[(5-bromo-2-fluorophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 103985658
3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid
CID 115912019
5-[(2,3-difluorophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 115886559
5-but-2-ynylthieno[3,2-c]pyridin-4-one
CID 115886548
5-[(2-chloro-3-fluorophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 103985928

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile (CID 114485997) is 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1Cn1ccc2sccc2c1=O.
What is the InChIKey of 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
The InChIKey is KBCCECMGUPXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-11-8-12(9-17)2-3-13(11)10-18-6-4-15-14(16(18)19)5-7-20-15/h2-8H,10H2,1H3.
What are the key properties of 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile?
3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 114485997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).