(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid

C14H8FNO2S — CID 114017993

IUPAC(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESN#Cc1cc(/C=C(/C(=O)O)c2cccs2)ccc1F
InChIInChI=1S/C14H8FNO2S/c15-12-4-3-9(6-10(12)8-16)7-11(14(17)18)13-2-1-5-19-13/h1-7H,(H,17,18)/b11-7+
InChIKeyKQPZLSXONOGJJN-YRNVUSSQSA-N
MW273.29 g/mol
LogP3.38
Rot. Bonds3

About (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid

(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 114017993) has the molecular formula C14H8FNO2S and a molecular weight of 273.29 g/mol. Its IUPAC name is (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID114017993
Molecular FormulaC14H8FNO2S
Molecular Weight273.29 g/mol
Exact Mass273.03
IUPAC Name(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
SMILESN#Cc1cc(/C=C(/C(=O)O)c2cccs2)ccc1F
InChIInChI=1S/C14H8FNO2S/c15-12-4-3-9(6-10(12)8-16)7-11(14(17)18)13-2-1-5-19-13/h1-7H,(H,17,18)/b11-7+
InChIKeyKQPZLSXONOGJJN-YRNVUSSQSA-N
XLogP3.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085
(E)-3-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
(E)-3-(2,3,4,5,6-pentafluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43169990
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
1,5-bis(4-chlorophenyl)-2,4-dithiophen-2-ylpenta-1,4-dien-3-one
CID 141329084
2-fluoro-5-[(Z)-3-hydroxy-2-methylprop-1-enyl]benzonitrile
CID 107937049
(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20990756
(Z)-3-[4-(3,4-dimethylphenoxy)phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20992525

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid (CID 114017993) is (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid is N#Cc1cc(/C=C(/C(=O)O)c2cccs2)ccc1F.
What is the InChIKey of (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is KQPZLSXONOGJJN-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H8FNO2S/c15-12-4-3-9(6-10(12)8-16)7-11(14(17)18)13-2-1-5-19-13/h1-7H,(H,17,18)/b11-7+.
What are the key properties of (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid?
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 273.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 114017993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).