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

C28H33N5O5S2 — CID 5068486

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

N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide (PubChem CID 5068486) has the molecular formula C28H33N5O5S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide
• PubChem CID: 5068486
• Molecular Formula: C28H33N5O5S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NNC(C)=O)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C28H33N5O5S2/c1-4-33(5-2)40(37,38)22-13-11-21(12-14-22)26(35)29-28-25(27(36)31-30-19(3)34)23-15-16-32(18-24(23)39-28)17-20-9-7-6-8-10-20/h6-14H,4-5,15-18H2,1-3H3,(H,29,35)(H,30,34)(H,31,36)
• InChIKey: BVUPZWQULUQFLO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	3.37
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-(diethylsulfamoyl)benzamide?

The IUPAC name of N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide (CID 5068486) is N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide.

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

The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NNC(C)=O)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is BVUPZWQULUQFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S2/c1-4-33(5-2)40(37,38)22-13-11-21(12-14-22)26(35)29-28-25(27(36)31-30-19(3)34)23-15-16-32(18-24(23)39-28)17-20-9-7-6-8-10-20/h6-14H,4-5,15-18H2,1-3H3,(H,29,35)(H,30,34)(H,31,36).

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

N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 583.74 g/mol, XLogP of 3.37, 9 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-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 5068486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).