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

C29H22F3NOS — CID 131986268

IUPAC(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C29H22F3NOS/c1-3-6-21(15-16-33)22-10-12-23(13-11-22)34-18-20-9-14-26-25(17-20)27(28(35-26)29(30,31)32)24-8-5-4-7-19(24)2/h4-5,7-14,17,21H,15,18H2,1-2H3/t21-/m0/s1
InChIKeyYBIGHZKVYXDOTN-NRFANRHFSA-N
MW489.56 g/mol
LogP8.50
Rot. Bonds6

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

(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (PubChem CID 131986268) has the molecular formula C29H22F3NOS and a molecular weight of 489.56 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
PubChem CID131986268
Molecular FormulaC29H22F3NOS
Molecular Weight489.56 g/mol
Exact Mass489.14
IUPAC Name(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C29H22F3NOS/c1-3-6-21(15-16-33)22-10-12-23(13-11-22)34-18-20-9-14-26-25(17-20)27(28(35-26)29(30,31)32)24-8-5-4-7-19(24)2/h4-5,7-14,17,21H,15,18H2,1-2H3/t21-/m0/s1
InChIKeyYBIGHZKVYXDOTN-NRFANRHFSA-N
XLogP8.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 58.50
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-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (CID 131986268) is (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccccc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is YBIGHZKVYXDOTN-NRFANRHFSA-N. The full InChI is InChI=1S/C29H22F3NOS/c1-3-6-21(15-16-33)22-10-12-23(13-11-22)34-18-20-9-14-26-25(17-20)27(28(35-26)29(30,31)32)24-8-5-4-7-19(24)2/h4-5,7-14,17,21H,15,18H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 489.56 g/mol, XLogP of 8.50, 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-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 131986268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).