2-cyano-3-thiophen-3-ylbut-2-enoic acid

C9H7NO2S — CID 67857344

IUPAC2-cyano-3-thiophen-3-ylbut-2-enoic acid
SMILESCC(=C(C#N)C(=O)O)c1ccsc1
InChIInChI=1S/C9H7NO2S/c1-6(7-2-3-13-5-7)8(4-10)9(11)12/h2-3,5H,1H3,(H,11,12)
InChIKeyGHMUQWDXHFGLST-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.13
Rot. Bonds2

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

2-cyano-3-thiophen-3-ylbut-2-enoic acid (PubChem CID 67857344) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-cyano-3-thiophen-3-ylbut-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-thiophen-3-ylbut-2-enoic acid
PubChem CID67857344
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-cyano-3-thiophen-3-ylbut-2-enoic acid
SMILESCC(=C(C#N)C(=O)O)c1ccsc1
InChIInChI=1S/C9H7NO2S/c1-6(7-2-3-13-5-7)8(4-10)9(11)12/h2-3,5H,1H3,(H,11,12)
InChIKeyGHMUQWDXHFGLST-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.13
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-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid
CID 70596166
(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
CID 68504619
3-propan-2-yl-4-thiophen-3-ylpent-3-en-2-one
CID 123751253
2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
2-hydroxyimino-2-thiophen-3-ylacetonitrile
CID 57325265
2,3-dicyanobut-2-enoic acid
CID 172783175
2-cyclopentylidene-2-thiophen-3-ylacetic acid
CID 122373959
2-cyano-3-(4-methylphenyl)but-2-enamide
CID 57041638
(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
CID 137446500
methyl 4-[[(Z)-2-cyano-2-thiophen-3-ylethenyl]amino]benzoate
CID 1487922
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
1-thiophen-3-ylbut-3-yn-1-one
CID 62234411

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-thiophen-3-ylbut-2-enoic acid?
The IUPAC name of 2-cyano-3-thiophen-3-ylbut-2-enoic acid (CID 67857344) is 2-cyano-3-thiophen-3-ylbut-2-enoic acid.
What is the SMILES notation for 2-cyano-3-thiophen-3-ylbut-2-enoic acid?
The canonical SMILES for 2-cyano-3-thiophen-3-ylbut-2-enoic acid is CC(=C(C#N)C(=O)O)c1ccsc1.
What is the InChIKey of 2-cyano-3-thiophen-3-ylbut-2-enoic acid?
The InChIKey is GHMUQWDXHFGLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-6(7-2-3-13-5-7)8(4-10)9(11)12/h2-3,5H,1H3,(H,11,12).
What are the key properties of 2-cyano-3-thiophen-3-ylbut-2-enoic acid?
2-cyano-3-thiophen-3-ylbut-2-enoic acid has a molecular weight of 193.23 g/mol, XLogP of 2.13, 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-3-ylbut-2-enoic acid is sourced from PubChem (CID 67857344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).