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

C19H28N2OS — CID 10065375

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

N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide (PubChem CID 10065375) has the molecular formula C19H28N2OS and a molecular weight of 332.51 g/mol. Its IUPAC name is N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
• PubChem CID: 10065375
• Molecular Formula: C19H28N2OS
• Molecular Weight: 332.51 g/mol
• Exact Mass: 332.19
• IUPAC Name: N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1sc2c(c1C#N)CCC(CC(C)(C)C)C2
• InChI: InChI=1S/C19H28N2OS/c1-12(2)8-17(22)21-18-15(11-20)14-7-6-13(9-16(14)23-18)10-19(3,4)5/h12-13H,6-10H2,1-5H3,(H,21,22)
• InChIKey: DGNZKKTYFHWFEU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide (CID 10065375) is N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide.

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

The canonical SMILES for N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1sc2c(c1C#N)CCC(CC(C)(C)C)C2.

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

The InChIKey is DGNZKKTYFHWFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS/c1-12(2)8-17(22)21-18-15(11-20)14-7-6-13(9-16(14)23-18)10-19(3,4)5/h12-13H,6-10H2,1-5H3,(H,21,22).

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

N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide has a molecular weight of 332.51 g/mol, XLogP of 5.15, 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-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).