(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid

C21H15NO3S — CID 10406285

IUPAC(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C21H15NO3S/c22-12-17-6-7-19(25-13-15-8-9-26-14-15)10-18(17)11-20(21(23)24)16-4-2-1-3-5-16/h1-11,14H,13H2,(H,23,24)/b20-11+
InChIKeyKWCZWDLXVJPKLI-RGVLZGJSSA-N
MW361.42 g/mol
LogP4.82
Rot. Bonds6

About (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid

(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid (PubChem CID 10406285) has the molecular formula C21H15NO3S and a molecular weight of 361.42 g/mol. Its IUPAC name is (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
PubChem CID10406285
Molecular FormulaC21H15NO3S
Molecular Weight361.42 g/mol
Exact Mass361.08
IUPAC Name(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid
SMILESN#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccccc1
InChIInChI=1S/C21H15NO3S/c22-12-17-6-7-19(25-13-15-8-9-26-14-15)10-18(17)11-20(21(23)24)16-4-2-1-3-5-16/h1-11,14H,13H2,(H,23,24)/b20-11+
InChIKeyKWCZWDLXVJPKLI-RGVLZGJSSA-N
XLogP4.82
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methoxyphenyl)-4-cyano-5-(isopropylthio)thiophene-2-carboxylic acid (1j)
CID 71522036
3-(4-(5-(3-Cyano-4-isopropoxyphenyl)thiophen-2-yl)-3-methylphenyl)propanoic acid
CID 11632823
(R)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 9953204
(S)-4-[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10669120
5-Oxo-5-[3-(thiophen-3-ylmethoxy)-phenyl]-4-o-tolyl-pentanoic acid
CID 15304942
4-[2-Cyano-5-(3-thienylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010244
3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439623
3-(4-((R)-3-(4-ethyl-2-(thiophen-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439624
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
5-[5-(2,6-Difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-propan-2-yloxybenzonitrile
CID 122652905
6-Cyano-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127027026
3-Cyano-3-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]thiophen-2-yl]propanoic acid
CID 137644989

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid (CID 10406285) is (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid is N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(=O)O)c1ccccc1.
What is the InChIKey of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
The InChIKey is KWCZWDLXVJPKLI-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H15NO3S/c22-12-17-6-7-19(25-13-15-8-9-26-14-15)10-18(17)11-20(21(23)24)16-4-2-1-3-5-16/h1-11,14H,13H2,(H,23,24)/b20-11+.
What are the key properties of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid?
(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid has a molecular weight of 361.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-phenylprop-2-enoic acid is sourced from PubChem (CID 10406285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).