N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C30H35N5O5S2 — CID 4549984

About N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4549984) has the molecular formula C30H35N5O5S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4549984
• Molecular Formula: C30H35N5O5S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.21
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C30H35N5O5S2/c1-20-8-6-7-16-35(20)42(39,40)24-13-11-23(12-14-24)28(37)31-30-27(29(38)33-32-21(2)36)25-15-17-34(19-26(25)41-30)18-22-9-4-3-5-10-22/h3-5,9-14,20H,6-8,15-19H2,1-2H3,(H,31,37)(H,32,36)(H,33,38)
• InChIKey: DFAQQEFPQJMJEI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 4549984) is N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is DFAQQEFPQJMJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S2/c1-20-8-6-7-16-35(20)42(39,40)24-13-11-23(12-14-24)28(37)31-30-27(29(38)33-32-21(2)36)25-15-17-34(19-26(25)41-30)18-22-9-4-3-5-10-22/h3-5,9-14,20H,6-8,15-19H2,1-2H3,(H,31,37)(H,32,36)(H,33,38).

What are the key properties of N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 609.77 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4549984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).