ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate

C21H24N2O4S — CID 7845699

IUPACethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCCOc1ccc(OC)cc1)n2CC
InChIInChI=1S/C21H24N2O4S/c1-4-23-19-11-6-15(20(24)26-5-2)14-18(19)22-21(23)28-13-12-27-17-9-7-16(25-3)8-10-17/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyUJRHHIZZSIPRCM-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.41
Rot. Bonds9

About ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 7845699) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
PubChem CID7845699
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCCOc1ccc(OC)cc1)n2CC
InChIInChI=1S/C21H24N2O4S/c1-4-23-19-11-6-15(20(24)26-5-2)14-18(19)22-21(23)28-13-12-27-17-9-7-16(25-3)8-10-17/h6-11,14H,4-5,12-13H2,1-3H3
InChIKeyUJRHHIZZSIPRCM-UHFFFAOYSA-N
XLogP4.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
2-(4-methoxyphenoxy)ethyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990928
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
CID 7481485
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845856
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 18201423
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate (CID 7845699) is ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCCOc1ccc(OC)cc1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is UJRHHIZZSIPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-4-23-19-11-6-15(20(24)26-5-2)14-18(19)22-21(23)28-13-12-27-17-9-7-16(25-3)8-10-17/h6-11,14H,4-5,12-13H2,1-3H3.
What are the key properties of ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 7845699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).