2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile

C21H17NO2S — CID 10497859

IUPAC2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1
InChIInChI=1S/C21H17NO2S/c22-12-18-6-7-21(24-14-16-8-9-25-15-16)11-19(18)10-20(13-23)17-4-2-1-3-5-17/h1-11,15,23H,13-14H2/b20-10-
InChIKeyHGMJFOKLROAGEN-JMIUGGIZSA-N
MW347.44 g/mol
LogP4.73
Rot. Bonds6

About 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile

2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile (PubChem CID 10497859) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
PubChem CID10497859
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1
InChIInChI=1S/C21H17NO2S/c22-12-18-6-7-21(24-14-16-8-9-25-15-16)11-19(18)10-20(13-23)17-4-2-1-3-5-17/h1-11,15,23H,13-14H2/b20-10-
InChIKeyHGMJFOKLROAGEN-JMIUGGIZSA-N
XLogP4.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-phenyl-acrylic acid
CID 10406285
2-((E)-3-Hydroxy-2-o-tolyl-propenyl)-4-(thiophen-3-ylmethoxy)-benzonitrile
CID 10522605
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-o-tolyl-acrylic acid
CID 10595639
(Z)-5-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-4-phenyl-pent-4-enoic acid
CID 10739089
3-(4-(4-(3-Cyano-4-isopropoxyphenyl)thiophen-2-yl)-3-methylphenyl)propanoic acid
CID 44412604
(E)-3-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenyl]-2-(3-methoxy-phenyl)-acrylic acid
CID 10620470
2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
CID 10714515
(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 11794795
4-[(3-Methoxyphenyl)-thiophen-2-ylmethyl]phenol
CID 44456197
3-[2-Cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 49823723
2-[[4-[(2-Cyanothiophen-3-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 2740194
1-[3-[4-[[3,4-Bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-2-methylphenyl]-1,1,2,3,3,3-hexafluoropropan-2-ol
CID 22606862

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The IUPAC name of 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile (CID 10497859) is 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The canonical SMILES for 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile is N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1.
What is the InChIKey of 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The InChIKey is HGMJFOKLROAGEN-JMIUGGIZSA-N. The full InChI is InChI=1S/C21H17NO2S/c22-12-18-6-7-21(24-14-16-8-9-25-15-16)11-19(18)10-20(13-23)17-4-2-1-3-5-17/h1-11,15,23H,13-14H2/b20-10-.
What are the key properties of 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile has a molecular weight of 347.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-hydroxy-2-phenylprop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 10497859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).