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

C28H20F3NOS — CID 131986325

IUPAC(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C28H20F3NOS/c1-2-5-20(14-15-32)21-9-11-22(12-10-21)33-17-19-8-13-27-24(16-19)25(18-34-27)23-6-3-4-7-26(23)28(29,30)31/h3-4,6-13,16,18,20H,14,17H2,1H3/t20-/m0/s1
InChIKeyBKEXYUZVTFABRY-FQEVSTJZSA-N
MW475.54 g/mol
LogP8.19
Rot. Bonds6

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

(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (PubChem CID 131986325) has the molecular formula C28H20F3NOS and a molecular weight of 475.54 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
PubChem CID131986325
Molecular FormulaC28H20F3NOS
Molecular Weight475.54 g/mol
Exact Mass475.12
IUPAC Name(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1
InChIInChI=1S/C28H20F3NOS/c1-2-5-20(14-15-32)21-9-11-22(12-10-21)33-17-19-8-13-27-24(16-19)25(18-34-27)23-6-3-4-7-26(23)28(29,30)31/h3-4,6-13,16,18,20H,14,17H2,1H3/t20-/m0/s1
InChIKeyBKEXYUZVTFABRY-FQEVSTJZSA-N
XLogP8.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (CID 131986325) is (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(-c4ccccc4C(F)(F)F)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is BKEXYUZVTFABRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H20F3NOS/c1-2-5-20(14-15-32)21-9-11-22(12-10-21)33-17-19-8-13-27-24(16-19)25(18-34-27)23-6-3-4-7-26(23)28(29,30)31/h3-4,6-13,16,18,20H,14,17H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 475.54 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 131986325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).