(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid

C14H8BrNO2S — CID 33394644

IUPAC(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C14H8BrNO2S/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H,17,18)/b10-7+
InChIKeyQRQZCRAEMKIEHC-JXMROGBWSA-N
MW334.19 g/mol
LogP4.17
Rot. Bonds3

About (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 33394644) has the molecular formula C14H8BrNO2S and a molecular weight of 334.19 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID33394644
Molecular FormulaC14H8BrNO2S
Molecular Weight334.19 g/mol
Exact Mass332.95
IUPAC Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C14H8BrNO2S/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H,17,18)/b10-7+
InChIKeyQRQZCRAEMKIEHC-JXMROGBWSA-N
XLogP4.17
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 ≤ 54.17
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

(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702234
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702372
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 33394644) is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(Br)cc2)s1)C(=O)O.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is QRQZCRAEMKIEHC-JXMROGBWSA-N. The full InChI is InChI=1S/C14H8BrNO2S/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H,17,18)/b10-7+.
What are the key properties of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 334.19 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 33394644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).