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

C22H17NO3S — CID 10595639

IUPAC(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
SMILESCc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)C(=O)O
InChIInChI=1S/C22H17NO3S/c1-15-4-2-3-5-20(15)21(22(24)25)11-18-10-19(7-6-17(18)12-23)26-13-16-8-9-27-14-16/h2-11,14H,13H2,1H3,(H,24,25)/b21-11+
InChIKeyQKNQOBXZFQCDNG-SRZZPIQSSA-N
MW375.45 g/mol
LogP5.13
Rot. Bonds6

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

(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid (PubChem CID 10595639) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
PubChem CID10595639
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid
SMILESCc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)C(=O)O
InChIInChI=1S/C22H17NO3S/c1-15-4-2-3-5-20(15)21(22(24)25)11-18-10-19(7-6-17(18)12-23)26-13-16-8-9-27-14-16/h2-11,14H,13H2,1H3,(H,24,25)/b21-11+
InChIKeyQKNQOBXZFQCDNG-SRZZPIQSSA-N
XLogP5.13
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.13
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
3-(4-Butoxyphenyl)-3-(thiophen-2-yl)propanoic acid
CID 16737695
[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
7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid (CID 10595639) is (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid is Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)C(=O)O.
What is the InChIKey of (E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid?
The InChIKey is QKNQOBXZFQCDNG-SRZZPIQSSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-15-4-2-3-5-20(15)21(22(24)25)11-18-10-19(7-6-17(18)12-23)26-13-16-8-9-27-14-16/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-(2-methylphenyl)prop-2-enoic acid?
(E)-3-[2-cyano-5-(thiophen-3-ylmethoxy)phenyl]-2-(2-methylphenyl)prop-2-enoic acid has a molecular weight of 375.45 g/mol, XLogP of 5.13, 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-(2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 10595639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).