(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile

C14H8BrN3S — CID 25111454

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1csc(Br)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H8BrN3S/c15-13-6-9(8-19-13)5-10(7-16)14-17-11-3-1-2-4-12(11)18-14/h1-6,8H,(H,17,18)/b10-5+
InChIKeyWGYDWSQCRFHYGF-BJMVGYQFSA-N
MW330.21 g/mol
LogP4.45
Rot. Bonds2

About (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile (PubChem CID 25111454) has the molecular formula C14H8BrN3S and a molecular weight of 330.21 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
PubChem CID25111454
Molecular FormulaC14H8BrN3S
Molecular Weight330.21 g/mol
Exact Mass328.96
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1csc(Br)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C14H8BrN3S/c15-13-6-9(8-19-13)5-10(7-16)14-17-11-3-1-2-4-12(11)18-14/h1-6,8H,(H,17,18)/b10-5+
InChIKeyWGYDWSQCRFHYGF-BJMVGYQFSA-N
XLogP4.45
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.45
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-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
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(E)-2-(1H-benzimidazol-2-yl)-3-(3-thiophen-2-ylphenyl)prop-2-enenitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
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(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
CID 4294017
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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile (CID 25111454) is (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile is N#C/C(=C\c1csc(Br)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile?
The InChIKey is WGYDWSQCRFHYGF-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H8BrN3S/c15-13-6-9(8-19-13)5-10(7-16)14-17-11-3-1-2-4-12(11)18-14/h1-6,8H,(H,17,18)/b10-5+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile has a molecular weight of 330.21 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 25111454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).