(E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid

C8H5NO2S — CID 16784791

IUPAC(E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid
SMILESN#C/C(=C\c1ccsc1)C(=O)O
InChIInChI=1S/C8H5NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+
InChIKeyABIFLEDEUPEDJT-XVNBXDOJSA-N
MW179.20 g/mol
LogP1.74
Rot. Bonds2

About (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid

(E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid (PubChem CID 16784791) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid
PubChem CID16784791
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC Name(E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid
SMILESN#C/C(=C\c1ccsc1)C(=O)O
InChIInChI=1S/C8H5NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+
InChIKeyABIFLEDEUPEDJT-XVNBXDOJSA-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

(2E)-3-(3-Thienyl)-2-propenoic acid
CID 735793
2-Propenoic acid, 2-cyano-3-(3-thienyl)-, ethyl ester, (2E)-
CID 2732419
2-Cyano-3-(thiophen-3-yl)prop-2-enoic acid
CID 51072048
2-Cyano-3-(thien-2-yl)acrylic acid
CID 710413
2-Cyano-3-thiophen-3-YL-acrylic acid ethyl ester
CID 5702424
2-Propenoic acid, 3-(3-thienyl)-
CID 102020
(2E)-2-cyano-3-(thiophen-2-yl)prop-2-enoic acid
CID 2763718
(Z)-2-sulfanyl-3-thiophen-3-ylprop-2-enoic acid
CID 12475297
(E)-2-(aminomethyl)-3-thiophen-3-ylprop-2-enoic acid
CID 89667922
2-Fluoro-3-thiophen-3-ylprop-2-enoic acid
CID 79725578
(Z)-2-fluoro-3-thiophen-3-ylprop-2-enoic acid
CID 131447355
2-Cyano-3-(2-thienyl)acrylic acid
CID 710411

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid (CID 16784791) is (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid is N#C/C(=C\c1ccsc1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid?
The InChIKey is ABIFLEDEUPEDJT-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H5NO2S/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-3,5H,(H,10,11)/b7-3+.
What are the key properties of (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid?
(E)-2-cyano-3-thiophen-3-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 (E)-2-cyano-3-thiophen-3-ylprop-2-enoic acid is sourced from PubChem (CID 16784791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).