6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C26H29N3O4S2 — CID 29151532

About 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 29151532) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 29151532
• Molecular Formula: C26H29N3O4S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.16
• IUPAC Name: 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C26H29N3O4S2/c1-18-9-11-20(12-10-18)35(32,33)15-5-8-23(30)28-26-24(25(27)31)21-13-14-29(17-22(21)34-26)16-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H2,27,31)(H,28,30)
• InChIKey: DMUKZROTMQOURF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 29151532) is 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is Cc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1.

What is the InChIKey of 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is DMUKZROTMQOURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-18-9-11-20(12-10-18)35(32,33)15-5-8-23(30)28-26-24(25(27)31)21-13-14-29(17-22(21)34-26)16-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3,(H2,27,31)(H,28,30).

What are the key properties of 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 29151532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).