2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline

C19H17N3S — CID 39766346

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline
SMILESCc1cc(SCc2nc3ccccc3[nH]2)nc2c(C)cccc12
InChIInChI=1S/C19H17N3S/c1-12-6-5-7-14-13(2)10-18(22-19(12)14)23-11-17-20-15-8-3-4-9-16(15)21-17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyAUXFLLXQNCUSHG-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.02
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline (PubChem CID 39766346) has the molecular formula C19H17N3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline
PubChem CID39766346
Molecular FormulaC19H17N3S
Molecular Weight319.43 g/mol
Exact Mass319.11
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline
SMILESCc1cc(SCc2nc3ccccc3[nH]2)nc2c(C)cccc12
InChIInChI=1S/C19H17N3S/c1-12-6-5-7-14-13(2)10-18(22-19(12)14)23-11-17-20-15-8-3-4-9-16(15)21-17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyAUXFLLXQNCUSHG-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4,8-dimethylquinolin-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135714100
2-ethylsulfanyl-4,8-dimethylquinoline
CID 39774365
2-(4,8-dimethylquinolin-2-yl)sulfanylacetic acid
CID 686722
2-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4,8-dimethylquinoline
CID 108773340
2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
ethane;2-methyl-1H-benzimidazole;1-methylnaphthalene
CID 153400280
2-[(4-methylphenyl)methylsulfanylmethyl]-1H-benzimidazole
CID 954581
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
CID 79217109
2-[(4-methylphenyl)methyl]-1H-benzimidazole
CID 772158
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline (CID 39766346) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline is Cc1cc(SCc2nc3ccccc3[nH]2)nc2c(C)cccc12.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline?
The InChIKey is AUXFLLXQNCUSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3S/c1-12-6-5-7-14-13(2)10-18(22-19(12)14)23-11-17-20-15-8-3-4-9-16(15)21-17/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline has a molecular weight of 319.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4,8-dimethylquinoline is sourced from PubChem (CID 39766346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).