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

C28H22FNOS — CID 131986287

IUPAC(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C28H22FNOS/c1-3-6-21(15-16-30)22-10-12-23(13-11-22)31-18-20-9-14-26-25(17-20)27(28(29)32-26)24-8-5-4-7-19(24)2/h4-5,7-14,17,21H,15,18H2,1-2H3/t21-/m0/s1
InChIKeyKGRZCXUWTOJCIJ-NRFANRHFSA-N
MW439.56 g/mol
LogP7.62
Rot. Bonds6

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

(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (PubChem CID 131986287) has the molecular formula C28H22FNOS and a molecular weight of 439.56 g/mol. Its IUPAC name is (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.

Molecular Properties

Compound Name(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
PubChem CID131986287
Molecular FormulaC28H22FNOS
Molecular Weight439.56 g/mol
Exact Mass439.14
IUPAC Name(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1
InChIInChI=1S/C28H22FNOS/c1-3-6-21(15-16-30)22-10-12-23(13-11-22)31-18-20-9-14-26-25(17-20)27(28(29)32-26)24-8-5-4-7-19(24)2/h4-5,7-14,17,21H,15,18H2,1-2H3/t21-/m0/s1
InChIKeyKGRZCXUWTOJCIJ-NRFANRHFSA-N
XLogP7.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.62
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-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile (CID 131986287) is (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3sc(F)c(-c4ccccc4C)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is KGRZCXUWTOJCIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H22FNOS/c1-3-6-21(15-16-30)22-10-12-23(13-11-22)31-18-20-9-14-26-25(17-20)27(28(29)32-26)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-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile?
(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 439.56 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 131986287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).