(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid

C22H17NO4S — CID 11794795

IUPAC(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\c2cc(OCc3ccsc3)ccc2C#N)C(=O)O)cc1
InChIInChI=1S/C22H17NO4S/c1-26-19-5-2-16(3-6-19)21(22(24)25)11-18-10-20(7-4-17(18)12-23)27-13-15-8-9-28-14-15/h2-11,14H,13H2,1H3,(H,24,25)/b21-11+
InChIKeyLGWYSRVFFVVRJE-SRZZPIQSSA-N
MW391.45 g/mol
LogP4.83
Rot. Bonds7

About (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid

(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 11794795) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID11794795
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C\c2cc(OCc3ccsc3)ccc2C#N)C(=O)O)cc1
InChIInChI=1S/C22H17NO4S/c1-26-19-5-2-16(3-6-19)21(22(24)25)11-18-10-20(7-4-17(18)12-23)27-13-15-8-9-28-14-15/h2-11,14H,13H2,1H3,(H,24,25)/b21-11+
InChIKeyLGWYSRVFFVVRJE-SRZZPIQSSA-N
XLogP4.83
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(1S)-5-{3-[4-(thiophen-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110436
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
[2-Cyano-5-(thiophen-3-ylmethoxy)-phenoxy]-o-tolyl-acetic acid
CID 9951753
(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
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid (CID 11794795) is (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C\c2cc(OCc3ccsc3)ccc2C#N)C(=O)O)cc1.
What is the InChIKey of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is LGWYSRVFFVVRJE-SRZZPIQSSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-26-19-5-2-16(3-6-19)21(22(24)25)11-18-10-20(7-4-17(18)12-23)27-13-15-8-9-28-14-15/h2-11,14H,13H2,1H3,(H,24,25)/b21-11+.
What are the key properties of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid?
(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 11794795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).