2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile

C17H15N3O2S — CID 70493327

IUPAC2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile
SMILESCCOc1cc(S(C)=O)ccc1-c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C17H15N3O2S/c1-3-22-16-9-12(23(2)21)5-6-13(16)17-19-14-7-4-11(10-18)8-15(14)20-17/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyYHWJOUXDIZUUCB-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.24
Rot. Bonds4

About 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile

2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile (PubChem CID 70493327) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile
PubChem CID70493327
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile
SMILESCCOc1cc(S(C)=O)ccc1-c1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C17H15N3O2S/c1-3-22-16-9-12(23(2)21)5-6-13(16)17-19-14-7-4-11(10-18)8-15(14)20-17/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyYHWJOUXDIZUUCB-UHFFFAOYSA-N
XLogP3.24
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile (CID 70493327) is 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile is CCOc1cc(S(C)=O)ccc1-c1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is YHWJOUXDIZUUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-3-22-16-9-12(23(2)21)5-6-13(16)17-19-14-7-4-11(10-18)8-15(14)20-17/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile?
2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile has a molecular weight of 325.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 70493327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).