4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

C31H35N5O4S2 — CID 4672887

About 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide

4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (PubChem CID 4672887) has the molecular formula C31H35N5O4S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• PubChem CID: 4672887
• Molecular Formula: C31H35N5O4S2
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.21
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide
• SMILES: CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c2C(=O)n2nc(C)cc2C)C1
• InChI: InChI=1S/C31H35N5O4S2/c1-5-16-35-17-15-26-27(20-35)41-30(28(26)31(38)36-22(3)18-21(2)33-36)32-29(37)24-11-13-25(14-12-24)42(39,40)34(4)19-23-9-7-6-8-10-23/h6-14,18H,5,15-17,19-20H2,1-4H3,(H,32,37)
• InChIKey: WZOFYJDWALJKGJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide (CID 4672887) is 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide.

What is the SMILES notation for 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c2C(=O)n2nc(C)cc2C)C1.

What is the InChIKey of 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

The InChIKey is WZOFYJDWALJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S2/c1-5-16-35-17-15-26-27(20-35)41-30(28(26)31(38)36-22(3)18-21(2)33-36)32-29(37)24-11-13-25(14-12-24)42(39,40)34(4)19-23-9-7-6-8-10-23/h6-14,18H,5,15-17,19-20H2,1-4H3,(H,32,37).

What are the key properties of 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide?

4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide has a molecular weight of 605.79 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-[3-(3,5-dimethylpyrazole-1-carbonyl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]benzamide is sourced from PubChem (CID 4672887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).