4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate

C14H7BrNO2S- — CID 2243006

IUPAC4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
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)/p-1/b11-7-
InChIKeyKVTUILZKVBCHCF-XFFZJAGNSA-M
MW333.19 g/mol
LogP2.94
Rot. Bonds3

About 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate

4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate (PubChem CID 2243006) has the molecular formula C14H7BrNO2S- and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
PubChem CID2243006
Molecular FormulaC14H7BrNO2S-
Molecular Weight333.19 g/mol
Exact Mass331.94
IUPAC Name4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate
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)/p-1/b11-7-
InChIKeyKVTUILZKVBCHCF-XFFZJAGNSA-M
XLogP2.94
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoic acid
CID 2243011
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977770
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954957
3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid
CID 70342158
(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
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
CID 7030088
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 18274571
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122
3-(5-bromothiophen-2-yl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 5025861
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-2-cyanoacetamide
CID 5375065

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate?
The IUPAC name of 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate (CID 2243006) is 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate.
What is the SMILES notation for 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate?
The canonical SMILES for 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate is N#C/C(=C/c1ccc(Br)s1)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate?
The InChIKey is KVTUILZKVBCHCF-XFFZJAGNSA-M. 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)/p-1/b11-7-.
What are the key properties of 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate?
4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate has a molecular weight of 333.19 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-bromothiophen-2-yl)-1-cyanoethenyl]benzoate is sourced from PubChem (CID 2243006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).