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

C24H23NO6S — CID 95061022

IUPAC(7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H23NO6S/c1-12-5-7-13(8-6-12)20-21-22(32-23(20)24(27)28)15(10-19(26)25-21)14-9-17(30-3)18(31-4)11-16(14)29-2/h5-9,11,15H,10H2,1-4H3,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyBQFHPYKTQAWLMQ-HNNXBMFYSA-N
MW453.52 g/mol
LogP4.92
Rot. Bonds6

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

(7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061022) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95061022
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name(7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C24H23NO6S/c1-12-5-7-13(8-6-12)20-21-22(32-23(20)24(27)28)15(10-19(26)25-21)14-9-17(30-3)18(31-4)11-16(14)29-2/h5-9,11,15H,10H2,1-4H3,(H,25,26)(H,27,28)/t15-/m0/s1
InChIKeyBQFHPYKTQAWLMQ-HNNXBMFYSA-N
XLogP4.92
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-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

Related Compounds

(7R)-3-(4-methoxyphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061225
(7S)-5-oxo-3-phenyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 26413817
(7S)-7-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061090
(7R)-7-(2,5-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060989
3-(4-chlorophenyl)-7-(2,4-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046996
(7R)-3-(4-chlorophenyl)-7-(2,5-dimethoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060949
7-(2-methoxyphenyl)-5-oxo-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53046912
3-(4-fluorophenyl)-7-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 16764681
7-(3-ethoxy-4-methoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 53047039
(7S)-7-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060986
(7R)-7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061033
(7S)-3-(4-methoxyphenyl)-7-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061184

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061022) is (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1cc(OC)c([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccc(C)cc2)cc1OC.
What is the InChIKey of (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is BQFHPYKTQAWLMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-12-5-7-13(8-6-12)20-21-22(32-23(20)24(27)28)15(10-19(26)25-21)14-9-17(30-3)18(31-4)11-16(14)29-2/h5-9,11,15H,10H2,1-4H3,(H,25,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 453.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-methylphenyl)-5-oxo-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).