ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

C29H30N2O6S — CID 46101684

IUPACethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C(=O)OC)cc1OC)n2CCc1ccc(OC)cc1
InChIInChI=1S/C29H30N2O6S/c1-5-37-28(33)20-10-13-25-24(16-20)30-29(31(25)15-14-19-6-11-23(34-2)12-7-19)38-18-22-9-8-21(27(32)36-4)17-26(22)35-3/h6-13,16-17H,5,14-15,18H2,1-4H3
InChIKeyFGKYXGNFIYXWBW-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.55
Rot. Bonds11

About ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate

ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 46101684) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
PubChem CID46101684
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Nameethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C(=O)OC)cc1OC)n2CCc1ccc(OC)cc1
InChIInChI=1S/C29H30N2O6S/c1-5-37-28(33)20-10-13-25-24(16-20)30-29(31(25)15-14-19-6-11-23(34-2)12-7-19)38-18-22-9-8-21(27(32)36-4)17-26(22)35-3/h6-13,16-17H,5,14-15,18H2,1-4H3
InChIKeyFGKYXGNFIYXWBW-UHFFFAOYSA-N
XLogP5.55
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101585
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 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
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 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
CID 46101776
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 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
CID 11154538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate (CID 46101684) is ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(C(=O)OC)cc1OC)n2CCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is FGKYXGNFIYXWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-5-37-28(33)20-10-13-25-24(16-20)30-29(31(25)15-14-19-6-11-23(34-2)12-7-19)38-18-22-9-8-21(27(32)36-4)17-26(22)35-3/h6-13,16-17H,5,14-15,18H2,1-4H3.
What are the key properties of ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate?
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 46101684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).