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

C35H32F3NO4S — CID 131986326

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

[4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate (PubChem CID 131986326) 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]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate.

Molecular Properties

• Compound Name: [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate
• PubChem CID: 131986326
• 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]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate
• SMILES: CC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccc(OC(F)C(F)C(C)(CF)OC(C)=O)cc4C)c3c2)cc1
• InChI: InChI=1S/C35H32F3NO4S/c1-5-6-25(15-16-39)26-8-10-27(11-9-26)41-19-24-7-14-32-30(18-24)31(20-44-32)29-13-12-28(17-22(29)2)42-34(38)33(37)35(4,21-36)43-23(3)40/h7-14,17-18,20,25,33-34H,15,19,21H2,1-4H3/t25-,33?,34?,35?/m0/s1
• InChIKey: RMEIJXZYDJZRKF-HBKSKRIASA-N
• XLogP: 8.78
• TPSA: 68.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	8.78
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]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate?

The IUPAC name of [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate (CID 131986326) is [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate.

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]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate?

The canonical SMILES for [4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccc(OC(F)C(F)C(C)(CF)OC(C)=O)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]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate?

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

[4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate has a molecular weight of 619.71 g/mol, XLogP of 8.78, 12 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]-1,3,4-trifluoro-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 131986326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).