(7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C23H23NO5S2 — CID 95061610

About (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061610) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95061610
• Molecular Formula: C23H23NO5S2
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.10
• IUPAC Name: (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: COc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1OC(C)C
• InChI: InChI=1S/C23H23NO5S2/c1-14(2)29-22-16(10-7-11-18(22)28-3)17-12-20(25)24-21-19(13-30-23(17)21)31(26,27)15-8-5-4-6-9-15/h4-11,13-14,17H,12H2,1-3H3,(H,24,25)/t17-/m0/s1
• InChIKey: XFPPNTIOCQHNDR-KRWDZBQOSA-N
• XLogP: 4.85
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061610) is (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)c1OC(C)C.

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

The InChIKey is XFPPNTIOCQHNDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23NO5S2/c1-14(2)29-22-16(10-7-11-18(22)28-3)17-12-20(25)24-21-19(13-30-23(17)21)31(26,27)15-8-5-4-6-9-15/h4-11,13-14,17H,12H2,1-3H3,(H,24,25)/t17-/m0/s1.

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

(7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 457.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(benzenesulfonyl)-7-(3-methoxy-2-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).