N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide

C26H26N4O4S2 — CID 3630550

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide (PubChem CID 3630550) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide
• PubChem CID: 3630550
• Molecular Formula: C26H26N4O4S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.14
• IUPAC Name: N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1
• InChI: InChI=1S/C26H26N4O4S2/c1-3-30(16-19-7-5-4-6-8-19)36(33,34)21-11-9-20(10-12-21)25(32)28-26-23(15-27)22-13-14-29(18(2)31)17-24(22)35-26/h4-12H,3,13-14,16-17H2,1-2H3,(H,28,32)
• InChIKey: YZHIJVDBJFQGRI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide?

The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide (CID 3630550) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1.

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

The InChIKey is YZHIJVDBJFQGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-3-30(16-19-7-5-4-6-8-19)36(33,34)21-11-9-20(10-12-21)25(32)28-26-23(15-27)22-13-14-29(18(2)31)17-24(22)35-26/h4-12H,3,13-14,16-17H2,1-2H3,(H,28,32).

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

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide has a molecular weight of 522.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-[benzyl(ethyl)sulfamoyl]benzamide is sourced from PubChem (CID 3630550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).