4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid

C14H8BrNO2S — CID 2243011

IUPAC4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(Br)s1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H8BrNO2S/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)/b11-7+
InChIKeyKVTUILZKVBCHCF-YRNVUSSQSA-N
MW334.19 g/mol
LogP4.27
Rot. Bonds3

About 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid

4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid (PubChem CID 2243011) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
PubChem CID2243011
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
SMILESN#C/C(=C\c1ccc(Br)s1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H8BrNO2S/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)/b11-7+
InChIKeyKVTUILZKVBCHCF-YRNVUSSQSA-N
XLogP4.27
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
CID 2243006
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid
CID 70342158
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954957
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977770
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
(Z)-2-(4-bromophenyl)-3-[5-[4-[5-[(Z)-2-(4-bromophenyl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile
CID 102419302
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-cyanoacetamide
CID 5375065
(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 9365952
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
CID 2979575
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid (CID 2243011) is 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid is N#C/C(=C\c1ccc(Br)s1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid?
The InChIKey is KVTUILZKVBCHCF-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-13-6-5-12(19-13)7-11(8-16)9-1-3-10(4-2-9)14(17)18/h1-7H,(H,17,18)/b11-7+.
What are the key properties of 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid?
4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid has a molecular weight of 334.19 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid is sourced from PubChem (CID 2243011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).