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

C21H16F3NO3S2 — CID 95062019

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

(7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95062019) has the molecular formula C21H16F3NO3S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• PubChem CID: 95062019
• Molecular Formula: C21H16F3NO3S2
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.05
• IUPAC Name: (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
• SMILES: Cc1cccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C21H16F3NO3S2/c1-12-3-2-4-15(9-12)30(27,28)17-11-29-20-16(10-18(26)25-19(17)20)13-5-7-14(8-6-13)21(22,23)24/h2-9,11,16H,10H2,1H3,(H,25,26)/t16-/m1/s1
• InChIKey: YEWKSGKQVDGQCL-MRXNPFEDSA-N
• XLogP: 5.38
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95062019) is (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

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

The canonical SMILES for (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is Cc1cccc(S(=O)(=O)c2csc3c2NC(=O)C[C@@H]3c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is YEWKSGKQVDGQCL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H16F3NO3S2/c1-12-3-2-4-15(9-12)30(27,28)17-11-29-20-16(10-18(26)25-19(17)20)13-5-7-14(8-6-13)21(22,23)24/h2-9,11,16H,10H2,1H3,(H,25,26)/t16-/m1/s1.

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

(7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 451.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95062019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).