N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide

C22H26N2OS — CID 4099610

About N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (PubChem CID 4099610) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
• PubChem CID: 4099610
• Molecular Formula: C22H26N2OS
• Molecular Weight: 366.53 g/mol
• Exact Mass: 366.18
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccc(C)c3)c2C#N)C1
• InChI: InChI=1S/C22H26N2OS/c1-5-22(3,4)16-9-10-17-18(13-23)21(26-19(17)12-16)24-20(25)15-8-6-7-14(2)11-15/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,24,25)
• InChIKey: VCMFSXOVNWEHGK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.53
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide (CID 4099610) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is CCC(C)(C)C1CCc2c(sc(NC(=O)c3cccc(C)c3)c2C#N)C1.

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

The InChIKey is VCMFSXOVNWEHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-5-22(3,4)16-9-10-17-18(13-23)21(26-19(17)12-16)24-20(25)15-8-6-7-14(2)11-15/h6-8,11,16H,5,9-10,12H2,1-4H3,(H,24,25).

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide has a molecular weight of 366.53 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide is sourced from PubChem (CID 4099610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).