N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C34H28F3N5O2S2 — CID 99683084

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 99683084) has the molecular formula C34H28F3N5O2S2 and a molecular weight of 659.76 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 99683084
• Molecular Formula: C34H28F3N5O2S2
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.16
• IUPAC Name: N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4-c4ccccc4)n3-c3ccccc3C(F)(F)F)c2C#N)C1
• InChI: InChI=1S/C34H28F3N5O2S2/c1-21-15-16-24-25(18-38)32(46-29(24)17-21)39-31(43)20-45-33-41-40-30(42(33)27-13-7-6-12-26(27)34(35,36)37)19-44-28-14-8-5-11-23(28)22-9-3-2-4-10-22/h2-14,21H,15-17,19-20H2,1H3,(H,39,43)/t21-/m0/s1
• InChIKey: AAVCPCMTHRFFLK-NRFANRHFSA-N
• XLogP: 8.32
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 99683084) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccccc4-c4ccccc4)n3-c3ccccc3C(F)(F)F)c2C#N)C1.

What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is AAVCPCMTHRFFLK-NRFANRHFSA-N. The full InChI is InChI=1S/C34H28F3N5O2S2/c1-21-15-16-24-25(18-38)32(46-29(24)17-21)39-31(43)20-45-33-41-40-30(42(33)27-13-7-6-12-26(27)34(35,36)37)19-44-28-14-8-5-11-23(28)22-9-3-2-4-10-22/h2-14,21H,15-17,19-20H2,1H3,(H,39,43)/t21-/m0/s1.

What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 659.76 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 99683084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).