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

C26H34N4O5S2 — CID 5206093

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

ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5206093) has the molecular formula C26H34N4O5S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 5206093
• Molecular Formula: C26H34N4O5S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.20
• IUPAC Name: ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1
• InChI: InChI=1S/C26H34N4O5S2/c1-4-7-14-30(15-8-5-2)37(33,34)20-11-9-19(10-12-20)24(31)28-25-22(17-27)21-13-16-29(18-23(21)36-25)26(32)35-6-3/h9-12H,4-8,13-16,18H2,1-3H3,(H,28,31)
• InChIKey: UDWSCGRZWGSQNV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5206093) is ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1.

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

The InChIKey is UDWSCGRZWGSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S2/c1-4-7-14-30(15-8-5-2)37(33,34)20-11-9-19(10-12-20)24(31)28-25-22(17-27)21-13-16-29(18-23(21)36-25)26(32)35-6-3/h9-12H,4-8,13-16,18H2,1-3H3,(H,28,31).

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

ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 546.72 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5206093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).