2-cyano-3-thiophen-2-ylprop-2-enoic acid

C8H5NO2S — CID 2763718

IUPAC2-cyano-3-thiophen-2-ylprop-2-enoic acid
SMILESN#CC(=Cc1cccs1)C(=O)O
InChIInChI=1S/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)
InChIKeyQYGBYAQGBVHMDD-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.74
Rot. Bonds2

About 2-cyano-3-thiophen-2-ylprop-2-enoic acid

2-cyano-3-thiophen-2-ylprop-2-enoic acid (PubChem CID 2763718) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-cyano-3-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-thiophen-2-ylprop-2-enoic acid
PubChem CID2763718
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name2-cyano-3-thiophen-2-ylprop-2-enoic acid
SMILESN#CC(=Cc1cccs1)C(=O)O
InChIInChI=1S/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11)
InChIKeyQYGBYAQGBVHMDD-UHFFFAOYSA-N
XLogP1.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.74
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

3-(2-Thienyl)acrylic acid
CID 735981
Ethyl (2E)-2-cyano-3-(2-thienyl)-2-propenoate
CID 696310
3-Thiophen-2-ylprop-2-enoic acid
CID 92868
(2E)-2-methyl-3-(thiophen-2-yl)prop-2-enoic acid
CID 5374138
3-Methyl-5-(2-thienyl)-2,4-pentadienoic acid
CID 1736076
(E)-2-cyano-3-(thiophen-3-yl)acrylic acid
CID 16784791
3-(Thiophen-2-yl)but-2-enoic acid
CID 10654670
2-Cyano-3-(thiophen-3-yl)prop-2-enoic acid
CID 51072048
(2Z,4E)-3-methyl-5-(thiophen-2-yl)penta-2,4-dienoic acid
CID 761429
2-Methyl-3-thiophen-2-ylprop-2-enoic acid
CID 308186
methylethyl (2Z)-2-cyano-3-(2-thienyl)prop-2-enoate
CID 1722669
methyl (E)-2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
CID 5703352

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of 2-cyano-3-thiophen-2-ylprop-2-enoic acid (CID 2763718) is 2-cyano-3-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for 2-cyano-3-thiophen-2-ylprop-2-enoic acid is N#CC(=Cc1cccs1)C(=O)O.
What is the InChIKey of 2-cyano-3-thiophen-2-ylprop-2-enoic acid?
The InChIKey is QYGBYAQGBVHMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4H,(H,10,11).
What are the key properties of 2-cyano-3-thiophen-2-ylprop-2-enoic acid?
2-cyano-3-thiophen-2-ylprop-2-enoic acid has a molecular weight of 179.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 2763718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).