[4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate

C35H32F3NO4S — CID 131986324

About [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate

[4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 131986324) has the molecular formula C35H32F3NO4S and a molecular weight of 619.71 g/mol. Its IUPAC name is [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 131986324
• Molecular Formula: C35H32F3NO4S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.20
• IUPAC Name: [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)OC(=O)C(F)(F)F)cc4C)c3c2)cc1
• InChI: InChI=1S/C35H32F3NO4S/c1-5-6-25(15-17-39)26-8-10-27(11-9-26)42-21-24-7-14-32-30(20-24)31(22-44-32)29-13-12-28(19-23(29)2)41-18-16-34(3,4)43-33(40)35(36,37)38/h7-14,19-20,22,25H,15-16,18,21H2,1-4H3/t25-/m0/s1
• InChIKey: WRLMTWAWHWEFCJ-VWLOTQADSA-N
• XLogP: 9.13
• TPSA: 68.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate (CID 131986324) is [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccc(OCCC(C)(C)OC(=O)C(F)(F)F)cc4C)c3c2)cc1.

What is the InChIKey of [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is WRLMTWAWHWEFCJ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H32F3NO4S/c1-5-6-25(15-17-39)26-8-10-27(11-9-26)42-21-24-7-14-32-30(20-24)31(22-44-32)29-13-12-28(19-23(29)2)41-18-16-34(3,4)43-33(40)35(36,37)38/h7-14,19-20,22,25H,15-16,18,21H2,1-4H3/t25-/m0/s1.

What are the key properties of [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate?

[4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 619.71 g/mol, XLogP of 9.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 131986324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).