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

C25H23NO5S — CID 95061002

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

(7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 95061002) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• PubChem CID: 95061002
• Molecular Formula: C25H23NO5S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.13
• IUPAC Name: (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
• SMILES: C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(C)cc1
• InChI: InChI=1S/C25H23NO5S/c1-4-12-31-22-16(6-5-7-18(22)30-3)17-13-19(27)26-21-20(15-10-8-14(2)9-11-15)24(25(28)29)32-23(17)21/h4-11,17H,1,12-13H2,2-3H3,(H,26,27)(H,28,29)/t17-/m0/s1
• InChIKey: VSXIYFSKVCFGGJ-KRWDZBQOSA-N
• XLogP: 5.47
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The IUPAC name of (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid (CID 95061002) is (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid.

What is the SMILES notation for (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The canonical SMILES for (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1sc(C(=O)O)c2-c1ccc(C)cc1.

What is the InChIKey of (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

The InChIKey is VSXIYFSKVCFGGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-4-12-31-22-16(6-5-7-18(22)30-3)17-13-19(27)26-21-20(15-10-8-14(2)9-11-15)24(25(28)29)32-23(17)21/h4-11,17H,1,12-13H2,2-3H3,(H,26,27)(H,28,29)/t17-/m0/s1.

What are the key properties of (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid?

(7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-methoxy-2-prop-2-enoxyphenyl)-3-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 95061002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).