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

C27H39N5O5S2 — CID 3713977

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

2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3713977) has the molecular formula C27H39N5O5S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 3713977
• Molecular Formula: C27H39N5O5S2
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(=O)N(C)C)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C27H39N5O5S2/c1-7-9-15-32(8-2)39(36,37)20-12-10-19(11-13-20)24(33)28-26-23(25(34)29-27(35)30(5)6)21-14-16-31(18(3)4)17-22(21)38-26/h10-13,18H,7-9,14-17H2,1-6H3,(H,28,33)(H,29,34,35)
• InChIKey: XYKDGVYDTNJOAJ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3713977) is 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

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

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

The InChIKey is XYKDGVYDTNJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5S2/c1-7-9-15-32(8-2)39(36,37)20-12-10-19(11-13-20)24(33)28-26-23(25(34)29-27(35)30(5)6)21-14-16-31(18(3)4)17-22(21)38-26/h10-13,18H,7-9,14-17H2,1-6H3,(H,28,33)(H,29,34,35).

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

2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 577.77 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-(dimethylcarbamoyl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3713977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).