6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C31H39N5O5S2 — CID 5053459

About 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 5053459) has the molecular formula C31H39N5O5S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 5053459
• Molecular Formula: C31H39N5O5S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.24
• IUPAC Name: 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C31H39N5O5S2/c1-3-5-17-36(18-6-4-2)43(40,41)24-14-12-23(13-15-24)28(37)33-30-27(29(38)34-31(32)39)25-16-19-35(21-26(25)42-30)20-22-10-8-7-9-11-22/h7-15H,3-6,16-21H2,1-2H3,(H,33,37)(H3,32,34,38,39)
• InChIKey: MUMDEFDDQBSFBD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 5053459) is 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC(N)=O)CCN(Cc2ccccc2)C3)cc1.

What is the InChIKey of 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is MUMDEFDDQBSFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S2/c1-3-5-17-36(18-6-4-2)43(40,41)24-14-12-23(13-15-24)28(37)33-30-27(29(38)34-31(32)39)25-16-19-35(21-26(25)42-30)20-22-10-8-7-9-11-22/h7-15H,3-6,16-21H2,1-2H3,(H,33,37)(H3,32,34,38,39).

What are the key properties of 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-N-carbamoyl-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5053459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).