2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid

C16H13NO2S — CID 70596166

IUPAC2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid
SMILESCC(=C(C#N)C(=O)O)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C16H13NO2S/c1-10-7-8-20-15(10)13-5-3-12(4-6-13)11(2)14(9-17)16(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyAAIAWNXAXBCKMR-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.11
Rot. Bonds3

About 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid

2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid (PubChem CID 70596166) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid
PubChem CID70596166
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid
SMILESCC(=C(C#N)C(=O)O)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C16H13NO2S/c1-10-7-8-20-15(10)13-5-3-12(4-6-13)11(2)14(9-17)16(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyAAIAWNXAXBCKMR-UHFFFAOYSA-N
XLogP4.11
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-thiophen-3-ylbut-2-enoic acid
CID 67857344
2-cyano-3-(4-methylphenyl)but-2-enamide
CID 57041638
3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile
CID 23333843
(4S)-4-(methylamino)-4-[4-(3-methylthiophen-2-yl)phenyl]butan-2-one
CID 164982494
ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate
CID 10662041
5-(3-methylthiophen-2-yl)pyridine-3-carboxylic acid
CID 53445774
2-chloro-4-(3-methylthiophen-2-yl)benzoic acid
CID 53445525
1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone
CID 82782333
2,5-bis(3-methylthiophen-2-yl)thiophene-3,4-dicarbonitrile
CID 146403920
1-[4-(3-chlorothiophen-2-yl)phenyl]ethanone
CID 107360534
2-methyl-4-(3-methylthiophen-2-yl)phenol
CID 53445621
1-[4-[4-(3-aminothiophen-2-yl)phenyl]phenyl]ethanone
CID 69253925

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid (CID 70596166) is 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid is CC(=C(C#N)C(=O)O)c1ccc(-c2sccc2C)cc1.
What is the InChIKey of 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid?
The InChIKey is AAIAWNXAXBCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-7-8-20-15(10)13-5-3-12(4-6-13)11(2)14(9-17)16(18)19/h3-8H,1-2H3,(H,18,19).
What are the key properties of 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid?
2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid is sourced from PubChem (CID 70596166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).