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

C27H29N5O7S2 — CID 5071238

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

ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5071238) has the molecular formula C27H29N5O7S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 5071238
• Molecular Formula: C27H29N5O7S2
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.15
• IUPAC Name: ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)NC(=O)NC)C1
• InChI: InChI=1S/C27H29N5O7S2/c1-4-39-27(36)32-15-14-20-21(16-32)40-25(22(20)24(34)30-26(35)28-2)29-23(33)17-10-12-19(13-11-17)41(37,38)31(3)18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,29,33)(H2,28,30,34,35)
• InChIKey: LSMDFOKIKDURMK-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5071238) is ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(=O)NC(=O)NC)C1.

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

The InChIKey is LSMDFOKIKDURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S2/c1-4-39-27(36)32-15-14-20-21(16-32)40-25(22(20)24(34)30-26(35)28-2)29-23(33)17-10-12-19(13-11-17)41(37,38)31(3)18-8-6-5-7-9-18/h5-13H,4,14-16H2,1-3H3,(H,29,33)(H2,28,30,34,35).

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

ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(methylcarbamoylcarbamoyl)-2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5071238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).