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

C23H22ClNO5S2 — CID 95061828

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

(7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061828) has the molecular formula C23H22ClNO5S2 and a molecular weight of 492.02 g/mol. Its IUPAC name is (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95061828
• Molecular Formula: C23H22ClNO5S2
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.06
• IUPAC Name: (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OCC
• InChI: InChI=1S/C23H22ClNO5S2/c1-3-29-18-10-5-14(11-19(18)30-4-2)17-12-21(26)25-22-20(13-31-23(17)22)32(27,28)16-8-6-15(24)7-9-16/h5-11,13,17H,3-4,12H2,1-2H3,(H,25,26)/t17-/m1/s1
• InChIKey: OBGKQESVYCTKAQ-QGZVFWFLSA-N
• XLogP: 5.51
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061828) is (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1OCC.

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

The InChIKey is OBGKQESVYCTKAQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22ClNO5S2/c1-3-29-18-10-5-14(11-19(18)30-4-2)17-12-21(26)25-22-20(13-31-23(17)22)32(27,28)16-8-6-15(24)7-9-16/h5-11,13,17H,3-4,12H2,1-2H3,(H,25,26)/t17-/m1/s1.

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

(7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 492.02 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).