phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate

C16H14N2O2S — CID 591039

IUPACphenyl 2-ethylsulfanylbenzimidazole-1-carboxylate
SMILESCCSc1nc2ccccc2n1C(=O)Oc1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-2-21-15-17-13-10-6-7-11-14(13)18(15)16(19)20-12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyRPBVJCLGQZERQH-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.20
Rot. Bonds3

About phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate

phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate (PubChem CID 591039) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-ethylsulfanylbenzimidazole-1-carboxylate
PubChem CID591039
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namephenyl 2-ethylsulfanylbenzimidazole-1-carboxylate
SMILESCCSc1nc2ccccc2n1C(=O)Oc1ccccc1
InChIInChI=1S/C16H14N2O2S/c1-2-21-15-17-13-10-6-7-11-14(13)18(15)16(19)20-12-8-4-3-5-9-12/h3-11H,2H2,1H3
InChIKeyRPBVJCLGQZERQH-UHFFFAOYSA-N
XLogP4.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-phenoxyethyl)sulfanyl]-1H-1,3-benzodiazole
CID 1944110
2-(2-((2-(2-Fluorophenoxy)ethyl)thio)-1H-benzo[d]imidazol-1-yl)acetic acid
CID 2772712
2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-(2-methoxyphenyl)-
CID 54998
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]-1-methyl-1H-benzimidazole
CID 24949695
3-{2-[2-(2-Fluoro-phenoxy)-ethylsulfanyl]-benzoimidazol-1-yl}-propionic acid
CID 2859991
Phenyl 2-(methylsulfanyl)-1H-benzimidazole-1-carboxylate
CID 605838
2-Ethylsulfanyl-1-(2-phenoxyethyl)benzimidazole
CID 740256
1-Ethyl-2-[2-(2-fluorophenoxy)ethylsulfanyl]benzimidazole
CID 2772637
2-[2-(4-Ethoxy-phenoxy)-ethylsulfanyl]-1H-benzoimidazole
CID 2772647
3-(2-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-1H-benzimidazol-1-yl)propanoic acid
CID 2772727
{2-[(2-phenoxyethyl)thio]-1H-benzimidazol-1-yl}acetic acid
CID 2772705

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate?
The IUPAC name of phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate (CID 591039) is phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate.
What is the SMILES notation for phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate?
The canonical SMILES for phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate is CCSc1nc2ccccc2n1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate?
The InChIKey is RPBVJCLGQZERQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-21-15-17-13-10-6-7-11-14(13)18(15)16(19)20-12-8-4-3-5-9-12/h3-11H,2H2,1H3.
What are the key properties of phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate?
phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethylsulfanylbenzimidazole-1-carboxylate is sourced from PubChem (CID 591039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).