(7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C24H21NO3S — CID 94086087

About (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086087) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 94086087
• Molecular Formula: C24H21NO3S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.12
• IUPAC Name: (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: C#CCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(C)cc4)csc32)cc1OC
• InChI: InChI=1S/C24H21NO3S/c1-4-11-28-20-10-9-17(12-21(20)27-3)18-13-22(26)25-23-19(14-29-24(18)23)16-7-5-15(2)6-8-16/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)/t18-/m0/s1
• InChIKey: KAPJYUCKSFYUHX-SFHVURJKSA-N
• XLogP: 5.22
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The IUPAC name of (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086087) is (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

What is the SMILES notation for (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The canonical SMILES for (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(C)cc4)csc32)cc1OC.

What is the InChIKey of (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The InChIKey is KAPJYUCKSFYUHX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-4-11-28-20-10-9-17(12-21(20)27-3)18-13-22(26)25-23-19(14-29-24(18)23)16-7-5-15(2)6-8-16/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)/t18-/m0/s1.

What are the key properties of (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

(7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 403.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).