methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate

C21H22N2O3S — CID 156856893

IUPACmethyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3ccccc3)n(CC3CCCO3)c2c1
InChIInChI=1S/C21H22N2O3S/c1-25-20(24)16-9-10-18-19(12-16)23(13-17-8-5-11-26-17)21(22-18)27-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
InChIKeyWJHDEKQKAYJABQ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.29
Rot. Bonds6

About methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 156856893) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID156856893
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3ccccc3)n(CC3CCCO3)c2c1
InChIInChI=1S/C21H22N2O3S/c1-25-20(24)16-9-10-18-19(12-16)23(13-17-8-5-11-26-17)21(22-18)27-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
InChIKeyWJHDEKQKAYJABQ-UHFFFAOYSA-N
XLogP4.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate (CID 156856893) is methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(SCc3ccccc3)n(CC3CCCO3)c2c1.
What is the InChIKey of methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is WJHDEKQKAYJABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-25-20(24)16-9-10-18-19(12-16)23(13-17-8-5-11-26-17)21(22-18)27-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3.
What are the key properties of methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156856893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).