2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole

C24H22N4OS — CID 1087431

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole
SMILESCc1ccccc1OCCn1c(SCc2nc3ccccc3[nH]2)nc2ccccc21
InChIInChI=1S/C24H22N4OS/c1-17-8-2-7-13-22(17)29-15-14-28-21-12-6-5-11-20(21)27-24(28)30-16-23-25-18-9-3-4-10-19(18)26-23/h2-13H,14-16H2,1H3,(H,25,26)
InChIKeyICXDECLFKGTGDB-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.59
Rot. Bonds7

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole (PubChem CID 1087431) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole
PubChem CID1087431
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole
SMILESCc1ccccc1OCCn1c(SCc2nc3ccccc3[nH]2)nc2ccccc21
InChIInChI=1S/C24H22N4OS/c1-17-8-2-7-13-22(17)29-15-14-28-21-12-6-5-11-20(21)27-24(28)30-16-23-25-18-9-3-4-10-19(18)26-23/h2-13H,14-16H2,1H3,(H,25,26)
InChIKeyICXDECLFKGTGDB-UHFFFAOYSA-N
XLogP5.59
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole (CID 1087431) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole is Cc1ccccc1OCCn1c(SCc2nc3ccccc3[nH]2)nc2ccccc21.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
The InChIKey is ICXDECLFKGTGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-17-8-2-7-13-22(17)29-15-14-28-21-12-6-5-11-20(21)27-24(28)30-16-23-25-18-9-3-4-10-19(18)26-23/h2-13H,14-16H2,1H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole has a molecular weight of 414.53 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[2-(2-methylphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 1087431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).