7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one

C17H20N2OS — CID 66748937

IUPAC7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2c(CC(C)(C)C)cc(-c3ccsc3)cc21
InChIInChI=1S/C17H20N2OS/c1-17(2,3)9-13-7-12(11-5-6-21-10-11)8-14-15(13)18-16(20)19(14)4/h5-8,10H,9H2,1-4H3,(H,18,20)
InChIKeyUNWMXUZHQZHFCQ-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.18
Rot. Bonds2

About 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one

7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one (PubChem CID 66748937) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one
PubChem CID66748937
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2c(CC(C)(C)C)cc(-c3ccsc3)cc21
InChIInChI=1S/C17H20N2OS/c1-17(2,3)9-13-7-12(11-5-6-21-10-11)8-14-15(13)18-16(20)19(14)4/h5-8,10H,9H2,1-4H3,(H,18,20)
InChIKeyUNWMXUZHQZHFCQ-UHFFFAOYSA-N
XLogP4.18
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one?
The IUPAC name of 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one (CID 66748937) is 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one?
The canonical SMILES for 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2c(CC(C)(C)C)cc(-c3ccsc3)cc21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one?
The InChIKey is UNWMXUZHQZHFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-17(2,3)9-13-7-12(11-5-6-21-10-11)8-14-15(13)18-16(20)19(14)4/h5-8,10H,9H2,1-4H3,(H,18,20).
What are the key properties of 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one?
7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one has a molecular weight of 300.43 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-3-methyl-5-thiophen-3-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 66748937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).