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

C23H18FNO3S — CID 94086415

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

(7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086415) has the molecular formula C23H18FNO3S and a molecular weight of 407.47 g/mol. Its IUPAC name is (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 94086415
• Molecular Formula: C23H18FNO3S
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.10
• IUPAC Name: (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: C#CCOc1ccc([C@@H]2CC(=O)Nc3c(-c4cccc(F)c4)csc32)cc1OC
• InChI: InChI=1S/C23H18FNO3S/c1-3-9-28-19-8-7-15(11-20(19)27-2)17-12-21(26)25-22-18(13-29-23(17)22)14-5-4-6-16(24)10-14/h1,4-8,10-11,13,17H,9,12H2,2H3,(H,25,26)/t17-/m0/s1
• InChIKey: IIIHZBAENLFCNI-KRWDZBQOSA-N
• XLogP: 5.05
• 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	407.47
LogP ≤ 5	5.05
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)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The IUPAC name of (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086415) is (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c(-c4cccc(F)c4)csc32)cc1OC.

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

The InChIKey is IIIHZBAENLFCNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18FNO3S/c1-3-9-28-19-8-7-15(11-20(19)27-2)17-12-21(26)25-22-18(13-29-23(17)22)14-5-4-6-16(24)10-14/h1,4-8,10-11,13,17H,9,12H2,2H3,(H,25,26)/t17-/m0/s1.

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

(7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 407.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).