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

C25H35N3O5S2 — CID 3464035

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

ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3464035) has the molecular formula C25H35N3O5S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 3464035
• Molecular Formula: C25H35N3O5S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.20
• IUPAC Name: ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C25H35N3O5S2/c1-6-8-14-27(5)35(31,32)19-11-9-18(10-12-19)23(29)26-24-22(25(30)33-7-2)20-13-15-28(17(3)4)16-21(20)34-24/h9-12,17H,6-8,13-16H2,1-5H3,(H,26,29)
• InChIKey: ADQQLSYRNOPLSQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3464035) is ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C(C)C)C3)cc1.

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

The InChIKey is ADQQLSYRNOPLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S2/c1-6-8-14-27(5)35(31,32)19-11-9-18(10-12-19)23(29)26-24-22(25(30)33-7-2)20-13-15-28(17(3)4)16-21(20)34-24/h9-12,17H,6-8,13-16H2,1-5H3,(H,26,29).

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

ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 521.71 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[butyl(methyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3464035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).