4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile

C21H17N3OS — CID 146047142

IUPAC4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile
SMILESCN(CCO)c1ccc2cc(/C=C(\C#N)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+
InChIKeyWXTHEUULEXARCU-WOJGMQOQSA-N
MW359.45 g/mol
LogP4.27
Rot. Bonds5

About 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile

4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile (PubChem CID 146047142) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile
PubChem CID146047142
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile
SMILESCN(CCO)c1ccc2cc(/C=C(\C#N)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+
InChIKeyWXTHEUULEXARCU-WOJGMQOQSA-N
XLogP4.27
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile (CID 146047142) is 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile is CN(CCO)c1ccc2cc(/C=C(\C#N)c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile?
The InChIKey is WXTHEUULEXARCU-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-24(8-9-25)19-7-6-17-10-20(26-21(17)12-19)11-18(14-23)16-4-2-15(13-22)3-5-16/h2-7,10-12,25H,8-9H2,1H3/b18-11+.
What are the key properties of 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile?
4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile has a molecular weight of 359.45 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]-1-benzothiophen-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 146047142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).