N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide

C21H25N3O3S2 — CID 44993088

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 44993088) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 44993088
• Molecular Formula: C21H25N3O3S2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.13
• IUPAC Name: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: CC1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C(C)C)cc3)c2C#N)C1
• InChI: InChI=1S/C21H25N3O3S2/c1-13(2)24(4)29(26,27)16-8-6-15(7-9-16)20(25)23-21-18(12-22)17-10-5-14(3)11-19(17)28-21/h6-9,13-14H,5,10-11H2,1-4H3,(H,23,25)
• InChIKey: WDRZEAUEOANBCR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 44993088) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide is CC1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C(C)C)cc3)c2C#N)C1.

What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is WDRZEAUEOANBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-13(2)24(4)29(26,27)16-8-6-15(7-9-16)20(25)23-21-18(12-22)17-10-5-14(3)11-19(17)28-21/h6-9,13-14H,5,10-11H2,1-4H3,(H,23,25).

What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 431.58 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 44993088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).