methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate

C15H16N4O2S — CID 71712910

IUPACmethyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(SCCn1ccnc1)n2C
InChIInChI=1S/C15H16N4O2S/c1-18-13-4-3-11(14(20)21-2)9-12(13)17-15(18)22-8-7-19-6-5-16-10-19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyVEGRUVBOBALDPB-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate

methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate (PubChem CID 71712910) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate
PubChem CID71712910
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Namemethyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(SCCn1ccnc1)n2C
InChIInChI=1S/C15H16N4O2S/c1-18-13-4-3-11(14(20)21-2)9-12(13)17-15(18)22-8-7-19-6-5-16-10-19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyVEGRUVBOBALDPB-UHFFFAOYSA-N
XLogP2.35
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate (CID 71712910) is methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(SCCn1ccnc1)n2C.
What is the InChIKey of methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate?
The InChIKey is VEGRUVBOBALDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-18-13-4-3-11(14(20)21-2)9-12(13)17-15(18)22-8-7-19-6-5-16-10-19/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate?
methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate has a molecular weight of 316.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-imidazol-1-ylethylsulfanyl)-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 71712910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).