ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C30H42N4O6S2 — CID 43951912

About ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43951912) has the molecular formula C30H42N4O6S2 and a molecular weight of 618.82 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43951912
• Molecular Formula: C30H42N4O6S2
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.25
• IUPAC Name: ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(=O)N2CCCC2)C1
• InChI: InChI=1S/C30H42N4O6S2/c1-6-40-30(37)33-16-13-24-25(19-33)41-28(26(24)29(36)32-14-7-8-15-32)31-27(35)22-9-11-23(12-10-22)42(38,39)34(17-20(2)3)18-21(4)5/h9-12,20-21H,6-8,13-19H2,1-5H3,(H,31,35)
• InChIKey: ZCQJWRNIXIRMJZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43951912) is ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(=O)N2CCCC2)C1.

What is the InChIKey of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ZCQJWRNIXIRMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6S2/c1-6-40-30(37)33-16-13-24-25(19-33)41-28(26(24)29(36)32-14-7-8-15-32)31-27(35)22-9-11-23(12-10-22)42(38,39)34(17-20(2)3)18-21(4)5/h9-12,20-21H,6-8,13-19H2,1-5H3,(H,31,35).

What are the key properties of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 618.82 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-3-(pyrrolidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43951912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).