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

C20H15BrFNO3S2 — CID 95061710

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

(7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061710) has the molecular formula C20H15BrFNO3S2 and a molecular weight of 480.38 g/mol. Its IUPAC name is (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95061710
• Molecular Formula: C20H15BrFNO3S2
• Molecular Weight: 480.38 g/mol
• Exact Mass: 478.97
• IUPAC Name: (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: Cc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(F)c(Br)c2)cc1
• InChI: InChI=1S/C20H15BrFNO3S2/c1-11-2-5-13(6-3-11)28(25,26)17-10-27-20-14(9-18(24)23-19(17)20)12-4-7-16(22)15(21)8-12/h2-8,10,14H,9H2,1H3,(H,23,24)/t14-/m1/s1
• InChIKey: PPELWBCDKGPPJA-CQSZACIVSA-N
• XLogP: 5.27
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.38
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061710) is (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is Cc1ccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(F)c(Br)c2)cc1.

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

The InChIKey is PPELWBCDKGPPJA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H15BrFNO3S2/c1-11-2-5-13(6-3-11)28(25,26)17-10-27-20-14(9-18(24)23-19(17)20)12-4-7-16(22)15(21)8-12/h2-8,10,14H,9H2,1H3,(H,23,24)/t14-/m1/s1.

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

(7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 480.38 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).