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

C23H28N4O5S2 — CID 43993957

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

methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993957) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993957
• Molecular Formula: C23H28N4O5S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.15
• IUPAC Name: methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)cc1
• InChI: InChI=1S/C23H28N4O5S2/c1-4-6-12-27(5-2)34(30,31)17-9-7-16(8-10-17)21(28)25-22-19(14-24)18-11-13-26(23(29)32-3)15-20(18)33-22/h7-10H,4-6,11-13,15H2,1-3H3,(H,25,28)
• InChIKey: HMXLXPWUYNJKPW-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993957) is methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)cc1.

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

The InChIKey is HMXLXPWUYNJKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-4-6-12-27(5-2)34(30,31)17-9-7-16(8-10-17)21(28)25-22-19(14-24)18-11-13-26(23(29)32-3)15-20(18)33-22/h7-10H,4-6,11-13,15H2,1-3H3,(H,25,28).

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

methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).