methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate

C14H14N4O2S — CID 71712765

IUPACmethyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCCn3ccnc3)[nH]c2c1
InChIInChI=1S/C14H14N4O2S/c1-20-13(19)10-2-3-11-12(8-10)17-14(16-11)21-7-6-18-5-4-15-9-18/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyVWFWHHPUYVYAMQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.34
Rot. Bonds5

About methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate

methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate (PubChem CID 71712765) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate
PubChem CID71712765
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Namemethyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCCn3ccnc3)[nH]c2c1
InChIInChI=1S/C14H14N4O2S/c1-20-13(19)10-2-3-11-12(8-10)17-14(16-11)21-7-6-18-5-4-15-9-18/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyVWFWHHPUYVYAMQ-UHFFFAOYSA-N
XLogP2.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate (CID 71712765) is methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(SCCn3ccnc3)[nH]c2c1.
What is the InChIKey of methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is VWFWHHPUYVYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-20-13(19)10-2-3-11-12(8-10)17-14(16-11)21-7-6-18-5-4-15-9-18/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 302.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-imidazol-1-ylethylsulfanyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 71712765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).