2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid

C12H7NO3S — CID 71383308

IUPAC2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid
SMILESN#CC(C(=O)O)=C(c1ccco1)c1cccs1
InChIInChI=1S/C12H7NO3S/c13-7-8(12(14)15)11(9-3-1-5-16-9)10-4-2-6-17-10/h1-6H,(H,14,15)
InChIKeyMLWDKOMPVCVMDY-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.75
Rot. Bonds3

About 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid

2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid (PubChem CID 71383308) has the molecular formula C12H7NO3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid
PubChem CID71383308
Molecular FormulaC12H7NO3S
Molecular Weight245.26 g/mol
Exact Mass245.01
IUPAC Name2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid
SMILESN#CC(C(=O)O)=C(c1ccco1)c1cccs1
InChIInChI=1S/C12H7NO3S/c13-7-8(12(14)15)11(9-3-1-5-16-9)10-4-2-6-17-10/h1-6H,(H,14,15)
InChIKeyMLWDKOMPVCVMDY-UHFFFAOYSA-N
XLogP2.75
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[1-(furan-2-yl)ethenyl]thiophene-2-carbohydrazide
CID 2715141
N-[(1R)-1-hydroxy-2-oxo-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 34317354
N-[cyano(thiophen-2-yl)methyl]furan-2-carboxamide
CID 13075816
(Z)-3-amino-2-(furan-2-carbonyl)but-2-enenitrile
CID 11332786
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
2-[3-(furan-2-yl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
CID 14950540
furan-2-yl-[3-(thiophene-2-carbonyl)-1,2-oxazol-4-yl]methanone
CID 23792528
2-(furan-2-yl)-1-thiophen-2-ylethanone
CID 83173067
CID 11204853
CID 11204853
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;silver
CID 87285311
furan-2-carboxylic acid;gold
CID 174701575

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid (CID 71383308) is 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid is N#CC(C(=O)O)=C(c1ccco1)c1cccs1.
What is the InChIKey of 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid?
The InChIKey is MLWDKOMPVCVMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3S/c13-7-8(12(14)15)11(9-3-1-5-16-9)10-4-2-6-17-10/h1-6H,(H,14,15).
What are the key properties of 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid?
2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid has a molecular weight of 245.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(furan-2-yl)-3-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 71383308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).