3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

C21H16ClNO3S — CID 53046951

IUPAC3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO3S/c1-11-4-2-3-5-14(11)15-10-16(24)23-18-17(12-6-8-13(22)9-7-12)20(21(25)26)27-19(15)18/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyYXKDCMMTYVFZHB-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.55
Rot. Bonds3

About 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid

3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 53046951) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID53046951
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO3S/c1-11-4-2-3-5-14(11)15-10-16(24)23-18-17(12-6-8-13(22)9-7-12)20(21(25)26)27-19(15)18/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyYXKDCMMTYVFZHB-UHFFFAOYSA-N
XLogP5.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid 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 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 53046951) is 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccccc1C1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is YXKDCMMTYVFZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c1-11-4-2-3-5-14(11)15-10-16(24)23-18-17(12-6-8-13(22)9-7-12)20(21(25)26)27-19(15)18/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 397.88 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 53046951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).