ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C32H48N4O6S2 — CID 43951889

About ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43951889) has the molecular formula C32H48N4O6S2 and a molecular weight of 648.89 g/mol. Its IUPAC name is ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43951889
• Molecular Formula: C32H48N4O6S2
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.30
• IUPAC Name: ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N(CCC)CCC)CCN(C(=O)OCC)C3)cc1
• InChI: InChI=1S/C32H48N4O6S2/c1-6-11-20-36(21-12-7-2)44(40,41)25-15-13-24(14-16-25)29(37)33-30-28(31(38)34(18-8-3)19-9-4)26-17-22-35(23-27(26)43-30)32(39)42-10-5/h13-16H,6-12,17-23H2,1-5H3,(H,33,37)
• InChIKey: TXEDNALNVXUNHO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43951889) is ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N(CCC)CCC)CCN(C(=O)OCC)C3)cc1.

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

The InChIKey is TXEDNALNVXUNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O6S2/c1-6-11-20-36(21-12-7-2)44(40,41)25-15-13-24(14-16-25)29(37)33-30-28(31(38)34(18-8-3)19-9-4)26-17-22-35(23-27(26)43-30)32(39)42-10-5/h13-16H,6-12,17-23H2,1-5H3,(H,33,37).

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

ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 648.89 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-3-(dipropylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43951889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).