2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile

C17H11NO2S — CID 50887540

IUPAC2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(/C=C2/Sc3ccccc3C2=O)c1
InChIInChI=1S/C17H11NO2S/c18-8-9-20-13-5-3-4-12(10-13)11-16-17(19)14-6-1-2-7-15(14)21-16/h1-7,10-11H,9H2/b16-11+
InChIKeyPNEZBDWDYVEWRJ-LFIBNONCSA-N
MW293.35 g/mol
LogP3.92
Rot. Bonds3

About 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile

2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 50887540) has the molecular formula C17H11NO2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile
PubChem CID50887540
Molecular FormulaC17H11NO2S
Molecular Weight293.35 g/mol
Exact Mass293.05
IUPAC Name2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(/C=C2/Sc3ccccc3C2=O)c1
InChIInChI=1S/C17H11NO2S/c18-8-9-20-13-5-3-4-12(10-13)11-16-17(19)14-6-1-2-7-15(14)21-16/h1-7,10-11H,9H2/b16-11+
InChIKeyPNEZBDWDYVEWRJ-LFIBNONCSA-N
XLogP3.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 2256359
(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126318139
2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
CID 4099675
2-[4-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetonitrile
CID 126115119
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 573387
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
(2Z)-5-fluoro-2-[(3-fluorophenyl)methylidene]-1-benzothiophen-3-one
CID 172640118
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile (CID 50887540) is 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1cccc(/C=C2/Sc3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is PNEZBDWDYVEWRJ-LFIBNONCSA-N. The full InChI is InChI=1S/C17H11NO2S/c18-8-9-20-13-5-3-4-12(10-13)11-16-17(19)14-6-1-2-7-15(14)21-16/h1-7,10-11H,9H2/b16-11+.
What are the key properties of 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile?
2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 293.35 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 50887540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).