ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

C34H32N2O3S — CID 75145110

IUPACethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C=Cc3ccccc3)cc1)n2CCc1ccc(OC)cc1
InChIInChI=1S/C34H32N2O3S/c1-3-39-33(37)29-17-20-32-31(23-29)35-34(36(32)22-21-27-15-18-30(38-2)19-16-27)40-24-28-13-11-26(12-14-28)10-9-25-7-5-4-6-8-25/h4-20,23H,3,21-22,24H2,1-2H3
InChIKeyLIHKVIMGWNGDHK-UHFFFAOYSA-N
MW548.71 g/mol
LogP7.93
Rot. Bonds11

About ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 75145110) has the molecular formula C34H32N2O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
PubChem CID75145110
Molecular FormulaC34H32N2O3S
Molecular Weight548.71 g/mol
Exact Mass548.21
IUPAC Nameethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C=Cc3ccccc3)cc1)n2CCc1ccc(OC)cc1
InChIInChI=1S/C34H32N2O3S/c1-3-39-33(37)29-17-20-32-31(23-29)35-34(36(32)22-21-27-15-18-30(38-2)19-16-27)40-24-28-13-11-26(12-14-28)10-9-25-7-5-4-6-8-25/h4-20,23H,3,21-22,24H2,1-2H3
InChIKeyLIHKVIMGWNGDHK-UHFFFAOYSA-N
XLogP7.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101587
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[(2-nitrophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101862
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101585
ethyl 2-[(2,6-difluoro-3-methylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101737
ethyl 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101586
ethyl 1-benzyl-2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 46101480
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[(4S,5R)-5-methyl-2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]benzimidazole-5-carboxylate
CID 98410284
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853
ethyl 1-(3-ethoxypropyl)-2-[(4-methylsulfanylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101797
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate (CID 75145110) is ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C=Cc3ccccc3)cc1)n2CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is LIHKVIMGWNGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3S/c1-3-39-33(37)29-17-20-32-31(23-29)35-34(36(32)22-21-27-15-18-30(38-2)19-16-27)40-24-28-13-11-26(12-14-28)10-9-25-7-5-4-6-8-25/h4-20,23H,3,21-22,24H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 7.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 75145110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).