(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile

C15H11N3S — CID 7481221

IUPAC(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccsc2)nc2ccccc21
InChIInChI=1S/C15H11N3S/c1-18-14-5-3-2-4-13(14)17-15(18)12(9-16)8-11-6-7-19-10-11/h2-8,10H,1H3/b12-8+
InChIKeyZDRSXPZSNWEBJU-XYOKQWHBSA-N
MW265.34 g/mol
LogP3.70
Rot. Bonds2

About (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile

(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile (PubChem CID 7481221) has the molecular formula C15H11N3S and a molecular weight of 265.34 g/mol. Its IUPAC name is (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
PubChem CID7481221
Molecular FormulaC15H11N3S
Molecular Weight265.34 g/mol
Exact Mass265.07
IUPAC Name(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccsc2)nc2ccccc21
InChIInChI=1S/C15H11N3S/c1-18-14-5-3-2-4-13(14)17-15(18)12(9-16)8-11-6-7-19-10-11/h2-8,10H,1H3/b12-8+
InChIKeyZDRSXPZSNWEBJU-XYOKQWHBSA-N
XLogP3.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.70
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

(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 4963114
(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18225412
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110535565
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 137171872
(Z)-2-(1-methylbenzimidazol-2-yl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537054
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 110534756
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile (CID 7481221) is (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccsc2)nc2ccccc21.
What is the InChIKey of (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile?
The InChIKey is ZDRSXPZSNWEBJU-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11N3S/c1-18-14-5-3-2-4-13(14)17-15(18)12(9-16)8-11-6-7-19-10-11/h2-8,10H,1H3/b12-8+.
What are the key properties of (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile?
(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile has a molecular weight of 265.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile is sourced from PubChem (CID 7481221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).