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

C23H30N4O6S2 — CID 4674381

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

ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4674381) has the molecular formula C23H30N4O6S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4674381
• Molecular Formula: C23H30N4O6S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.16
• IUPAC Name: ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(=O)NC)C1
• InChI: InChI=1S/C23H30N4O6S2/c1-5-27(6-2)35(31,32)16-10-8-15(9-11-16)20(28)25-22-19(21(29)24-4)17-12-13-26(14-18(17)34-22)23(30)33-7-3/h8-11H,5-7,12-14H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: CBJOZAPYVQDEBL-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4674381) is ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)c2C(=O)NC)C1.

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

The InChIKey is CBJOZAPYVQDEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S2/c1-5-27(6-2)35(31,32)16-10-8-15(9-11-16)20(28)25-22-19(21(29)24-4)17-12-13-26(14-18(17)34-22)23(30)33-7-3/h8-11H,5-7,12-14H2,1-4H3,(H,24,29)(H,25,28).

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

ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4674381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).