3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile

C17H17N3S — CID 82145169

IUPAC3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile
SMILESCc1cc2nc(-c3cccs3)n(CC(C)C#N)c2cc1C
InChIInChI=1S/C17H17N3S/c1-11(9-18)10-20-15-8-13(3)12(2)7-14(15)19-17(20)16-5-4-6-21-16/h4-8,11H,10H2,1-3H3
InChIKeyXMTHAJOPLZRHRV-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.54
Rot. Bonds3

About 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile

3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile (PubChem CID 82145169) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile
PubChem CID82145169
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile
SMILESCc1cc2nc(-c3cccs3)n(CC(C)C#N)c2cc1C
InChIInChI=1S/C17H17N3S/c1-11(9-18)10-20-15-8-13(3)12(2)7-14(15)19-17(20)16-5-4-6-21-16/h4-8,11H,10H2,1-3H3
InChIKeyXMTHAJOPLZRHRV-UHFFFAOYSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile (CID 82145169) is 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile is Cc1cc2nc(-c3cccs3)n(CC(C)C#N)c2cc1C.
What is the InChIKey of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile?
The InChIKey is XMTHAJOPLZRHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11(9-18)10-20-15-8-13(3)12(2)7-14(15)19-17(20)16-5-4-6-21-16/h4-8,11H,10H2,1-3H3.
What are the key properties of 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile?
3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile has a molecular weight of 295.41 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 82145169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).