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

C19H25F3N2OS — CID 67483714

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

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 67483714) has the molecular formula C19H25F3N2OS and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide
• PubChem CID: 67483714
• Molecular Formula: C19H25F3N2OS
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.16
• IUPAC Name: N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide
• SMILES: CCC(C)(C)C1CCc2c(sc(NC(=O)CC(C)C(F)(F)F)c2C#N)C1
• InChI: InChI=1S/C19H25F3N2OS/c1-5-18(3,4)12-6-7-13-14(10-23)17(26-15(13)9-12)24-16(25)8-11(2)19(20,21)22/h11-12H,5-9H2,1-4H3,(H,24,25)
• InChIKey: FOMCGVGSKNQHDS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 52.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	5.69
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]-4,4,4-trifluoro-3-methylbutanamide?

The IUPAC name of N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide (CID 67483714) is N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide.

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

The canonical SMILES for N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide is CCC(C)(C)C1CCc2c(sc(NC(=O)CC(C)C(F)(F)F)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]-4,4,4-trifluoro-3-methylbutanamide?

The InChIKey is FOMCGVGSKNQHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2OS/c1-5-18(3,4)12-6-7-13-14(10-23)17(26-15(13)9-12)24-16(25)8-11(2)19(20,21)22/h11-12H,5-9H2,1-4H3,(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]-4,4,4-trifluoro-3-methylbutanamide?

N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 386.48 g/mol, XLogP of 5.69, 5 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]-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 67483714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).