(7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C22H18ClNO4S2 — CID 95061809

About (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061809) has the molecular formula C22H18ClNO4S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95061809
• Molecular Formula: C22H18ClNO4S2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.04
• IUPAC Name: (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1
• InChI: InChI=1S/C22H18ClNO4S2/c1-2-11-28-16-7-3-14(4-8-16)18-12-20(25)24-21-19(13-29-22(18)21)30(26,27)17-9-5-15(23)6-10-17/h2-10,13,18H,1,11-12H2,(H,24,25)/t18-/m1/s1
• InChIKey: FQCCKGJYUSNSHR-GOSISDBHSA-N
• XLogP: 5.27
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The IUPAC name of (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061809) is (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

What is the SMILES notation for (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The canonical SMILES for (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1.

What is the InChIKey of (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

The InChIKey is FQCCKGJYUSNSHR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18ClNO4S2/c1-2-11-28-16-7-3-14(4-8-16)18-12-20(25)24-21-19(13-29-22(18)21)30(26,27)17-9-5-15(23)6-10-17/h2-10,13,18H,1,11-12H2,(H,24,25)/t18-/m1/s1.

What are the key properties of (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?

(7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 459.98 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).