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

C26H25NOS — CID 131986306

IUPAC(3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(C4CCCC4)c3c2)cc1
InChIInChI=1S/C26H25NOS/c1-2-5-20(14-15-27)21-9-11-23(12-10-21)28-17-19-8-13-26-24(16-19)25(18-29-26)22-6-3-4-7-22/h8-13,16,18,20,22H,3-4,6-7,14,17H2,1H3/t20-/m0/s1
InChIKeyWSWFEMIUUTYWOM-FQEVSTJZSA-N
MW399.56 g/mol
LogP7.16
Rot. Bonds6

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

(3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile (PubChem CID 131986306) has the molecular formula C26H25NOS and a molecular weight of 399.56 g/mol. Its IUPAC name is (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile.

Molecular Properties

Compound Name(3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile
PubChem CID131986306
Molecular FormulaC26H25NOS
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name(3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile
SMILESCC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(C4CCCC4)c3c2)cc1
InChIInChI=1S/C26H25NOS/c1-2-5-20(14-15-27)21-9-11-23(12-10-21)28-17-19-8-13-26-24(16-19)25(18-29-26)22-6-3-4-7-22/h8-13,16,18,20,22H,3-4,6-7,14,17H2,1H3/t20-/m0/s1
InChIKeyWSWFEMIUUTYWOM-FQEVSTJZSA-N
XLogP7.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)-1-benzothiophene-3-carbonitrile
CID 11184671
4-(1-Benzothiophen-3-yloxy)benzonitrile
CID 11482121
6-Fluoro-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonitrile
CID 44221281
5-[4-[3-Fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]-1-benzothiophene
CID 23539134
(3S)-3-[4-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986165
(3S)-3-[4-[[3-(2-methylphenyl)-2-(trifluoromethyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986268
(3S)-3-[4-[[2-fluoro-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986287
[4-[4-[5-[[4-[(2S)-1-cyanopent-3-yn-2-yl]phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate
CID 131986324
(3S)-3-[4-[[3-[2-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986325
[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
(3S)-3-[4-[[2-fluoro-3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynenitrile
CID 131986337
[4-[4-[5-[[4-(1-Cyanopent-3-yn-2-yl)phenoxy]methyl]-1-benzothiophen-3-yl]-3-methylphenoxy]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate
CID 132009917

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile?
The IUPAC name of (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile (CID 131986306) is (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile.
What is the SMILES notation for (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile?
The canonical SMILES for (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile is CC#C[C@@H](CC#N)c1ccc(OCc2ccc3scc(C4CCCC4)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile?
The InChIKey is WSWFEMIUUTYWOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25NOS/c1-2-5-20(14-15-27)21-9-11-23(12-10-21)28-17-19-8-13-26-24(16-19)25(18-29-26)22-6-3-4-7-22/h8-13,16,18,20,22H,3-4,6-7,14,17H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile?
(3S)-3-[4-[(3-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile has a molecular weight of 399.56 g/mol, XLogP of 7.16, 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-cyclopentyl-1-benzothiophen-5-yl)methoxy]phenyl]hex-4-ynenitrile is sourced from PubChem (CID 131986306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).