2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile

C16H13N3S — CID 4963114

IUPAC2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1C=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C16H13N3S/c1-11-7-8-20-15(11)9-12(10-17)16-18-13-5-3-4-6-14(13)19(16)2/h3-9H,1-2H3
InChIKeyTZMFCIQBIIOMGB-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.01
Rot. Bonds2

About 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile

2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 4963114) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID4963114
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1C=C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C16H13N3S/c1-11-7-8-20-15(11)9-12(10-17)16-18-13-5-3-4-6-14(13)19(16)2/h3-9H,1-2H3
InChIKeyTZMFCIQBIIOMGB-UHFFFAOYSA-N
XLogP4.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(1-methylbenzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 7481221
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enenitrile
CID 92972808
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2788251
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 20833664
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
CID 1281275
(Z)-3-(2,3-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537218
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18075319
(Z)-3-(4-methylanilino)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 5421836
(Z)-2-(1-methylbenzimidazol-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535919
(Z)-3-(4-hydroxy-3-nitrophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 137171872
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912313

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 4963114) is 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccsc1C=C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is TZMFCIQBIIOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-11-7-8-20-15(11)9-12(10-17)16-18-13-5-3-4-6-14(13)19(16)2/h3-9H,1-2H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 279.37 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).