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

C21H16FNO4S — CID 95061258

IUPAC(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO4S/c1-27-14-8-4-12(5-9-14)17-18-19(28-20(17)21(25)26)15(10-16(24)23-18)11-2-6-13(22)7-3-11/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyXNVSBTKIHIFVOZ-HNNXBMFYSA-N
MW397.43 g/mol
LogP4.74
Rot. Bonds4

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

(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061258) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID95061258
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO4S/c1-27-14-8-4-12(5-9-14)17-18-19(28-20(17)21(25)26)15(10-16(24)23-18)11-2-6-13(22)7-3-11/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyXNVSBTKIHIFVOZ-HNNXBMFYSA-N
XLogP4.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-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 (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061258) is (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2ccc(F)cc2)cc1.
What is the InChIKey of (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is XNVSBTKIHIFVOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16FNO4S/c1-27-14-8-4-12(5-9-14)17-18-19(28-20(17)21(25)26)15(10-16(24)23-18)11-2-6-13(22)7-3-11/h2-9,15H,10H2,1H3,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?
(7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).