methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C25H31N3O6S2 — CID 4605153

About methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4605153) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4605153
• Molecular Formula: C25H31N3O6S2
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.17
• IUPAC Name: methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C25H31N3O6S2/c1-16(29)28-14-13-20-21(15-28)35-24(22(20)25(31)34-3)26-23(30)17-9-11-19(12-10-17)36(32,33)27(2)18-7-5-4-6-8-18/h9-12,18H,4-8,13-15H2,1-3H3,(H,26,30)
• InChIKey: COIIFIIPYCFDDD-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4605153) is methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is COIIFIIPYCFDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-16(29)28-14-13-20-21(15-28)35-24(22(20)25(31)34-3)26-23(30)17-9-11-19(12-10-17)36(32,33)27(2)18-7-5-4-6-8-18/h9-12,18H,4-8,13-15H2,1-3H3,(H,26,30).

What are the key properties of methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-acetyl-2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4605153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).