2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile

C21H16N4S — CID 1006253

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc2nc(CSc3nc(-c4ccccc4)ccc3C#N)[nH]c2c1
InChIInChI=1S/C21H16N4S/c1-14-7-9-18-19(11-14)24-20(23-18)13-26-21-16(12-22)8-10-17(25-21)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyRTEALJNYRDAXNB-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.10
Rot. Bonds4

About 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile

2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile (PubChem CID 1006253) has the molecular formula C21H16N4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
PubChem CID1006253
Molecular FormulaC21H16N4S
Molecular Weight356.45 g/mol
Exact Mass356.11
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESCc1ccc2nc(CSc3nc(-c4ccccc4)ccc3C#N)[nH]c2c1
InChIInChI=1S/C21H16N4S/c1-14-7-9-18-19(11-14)24-20(23-18)13-26-21-16(12-22)8-10-17(25-21)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,24)
InChIKeyRTEALJNYRDAXNB-UHFFFAOYSA-N
XLogP5.10
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile (CID 1006253) is 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile is Cc1ccc2nc(CSc3nc(-c4ccccc4)ccc3C#N)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The InChIKey is RTEALJNYRDAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4S/c1-14-7-9-18-19(11-14)24-20(23-18)13-26-21-16(12-22)8-10-17(25-21)15-5-3-2-4-6-15/h2-11H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile has a molecular weight of 356.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 1006253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).