4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide

C26H27N3O3S2 — CID 163460583

About 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide

4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide (PubChem CID 163460583) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide
• PubChem CID: 163460583
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide
• SMILES: Cc1cc(C)cc(CN2CCc3c(sc(CC(=O)Cc4ccc(S(N)(=O)=O)cc4)c3C#N)C2)c1
• InChI: InChI=1S/C26H27N3O3S2/c1-17-9-18(2)11-20(10-17)15-29-8-7-23-24(14-27)25(33-26(23)16-29)13-21(30)12-19-3-5-22(6-4-19)34(28,31)32/h3-6,9-11H,7-8,12-13,15-16H2,1-2H3,(H2,28,31,32)
• InChIKey: BOFFPFWMAXLABE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 104.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide?

The IUPAC name of 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide (CID 163460583) is 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide?

The canonical SMILES for 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide is Cc1cc(C)cc(CN2CCc3c(sc(CC(=O)Cc4ccc(S(N)(=O)=O)cc4)c3C#N)C2)c1.

What is the InChIKey of 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide?

The InChIKey is BOFFPFWMAXLABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-17-9-18(2)11-20(10-17)15-29-8-7-23-24(14-27)25(33-26(23)16-29)13-21(30)12-19-3-5-22(6-4-19)34(28,31)32/h3-6,9-11H,7-8,12-13,15-16H2,1-2H3,(H2,28,31,32).

What are the key properties of 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide?

4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide has a molecular weight of 493.65 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-cyano-6-[(3,5-dimethylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 163460583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).