ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate

C30H25F3O3S — CID 131747157

IUPACethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C30H25F3O3S/c1-3-7-22(17-29(34)35-4-2)21-11-13-23(14-12-21)36-18-20-10-15-28-25(16-20)26(19-37-28)24-8-5-6-9-27(24)30(31,32)33/h5-6,8-16,19,22H,4,17-18H2,1-2H3/t22-/m0/s1
InChIKeyFUDRDCTXQGYISI-QFIPXVFZSA-N
MW522.59 g/mol
LogP8.23
Rot. Bonds8

About ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate

ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 131747157) has the molecular formula C30H25F3O3S and a molecular weight of 522.59 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID131747157
Molecular FormulaC30H25F3O3S
Molecular Weight522.59 g/mol
Exact Mass522.15
IUPAC Nameethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C30H25F3O3S/c1-3-7-22(17-29(34)35-4-2)21-11-13-23(14-12-21)36-18-20-10-15-28-25(16-20)26(19-37-28)24-8-5-6-9-27(24)30(31,32)33/h5-6,8-16,19,22H,4,17-18H2,1-2H3/t22-/m0/s1
InChIKeyFUDRDCTXQGYISI-QFIPXVFZSA-N
XLogP8.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate (CID 131747157) is ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is FUDRDCTXQGYISI-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H25F3O3S/c1-3-7-22(17-29(34)35-4-2)21-11-13-23(14-12-21)36-18-20-10-15-28-25(16-20)26(19-37-28)24-8-5-6-9-27(24)30(31,32)33/h5-6,8-16,19,22H,4,17-18H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 522.59 g/mol, XLogP of 8.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 131747157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).