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

C30H34N4O8S2 — CID 5075104

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

ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5075104) has the molecular formula C30H34N4O8S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 5075104
• Molecular Formula: C30H34N4O8S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.18
• IUPAC Name: ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2c1CCN(C(=O)OCC)C2
• InChI: InChI=1S/C30H34N4O8S2/c1-4-34(18-20-10-8-7-9-11-20)44(39,40)22-14-12-21(13-15-22)26(35)31-28-25(27(36)32-29(37)41-5-2)23-16-17-33(19-24(23)43-28)30(38)42-6-3/h7-15H,4-6,16-19H2,1-3H3,(H,31,35)(H,32,36,37)
• InChIKey: ANWBBFAFRQRYRH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5075104) is ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2c1CCN(C(=O)OCC)C2.

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

The InChIKey is ANWBBFAFRQRYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O8S2/c1-4-34(18-20-10-8-7-9-11-20)44(39,40)22-14-12-21(13-15-22)26(35)31-28-25(27(36)32-29(37)41-5-2)23-16-17-33(19-24(23)43-28)30(38)42-6-3/h7-15H,4-6,16-19H2,1-3H3,(H,31,35)(H,32,36,37).

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

ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 642.76 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[benzyl(ethyl)sulfamoyl]benzoyl]amino]-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5075104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).