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

C18H15F3N2OS — CID 2321006

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 2321006) has the molecular formula C18H15F3N2OS and a molecular weight of 364.39 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 2321006
• Molecular Formula: C18H15F3N2OS
• Molecular Weight: 364.39 g/mol
• Exact Mass: 364.09
• IUPAC Name: N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1
• InChI: InChI=1S/C18H15F3N2OS/c1-10-5-6-13-14(9-22)17(25-15(13)7-10)23-16(24)11-3-2-4-12(8-11)18(19,20)21/h2-4,8,10H,5-7H2,1H3,(H,23,24)/t10-/m1/s1
• InChIKey: ZOOLFIFCNIPDBN-SNVBAGLBSA-N
• XLogP: 5.02
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide (CID 2321006) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide is C[C@@H]1CCc2c(sc(NC(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1.

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

The InChIKey is ZOOLFIFCNIPDBN-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15F3N2OS/c1-10-5-6-13-14(9-22)17(25-15(13)7-10)23-16(24)11-3-2-4-12(8-11)18(19,20)21/h2-4,8,10H,5-7H2,1H3,(H,23,24)/t10-/m1/s1.

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 364.39 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 2321006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).