[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate

C31H38N2O6S — CID 54504034

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(CC)c(C(=O)OSCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C31H38N2O6S/c1-7-9-14-26-32-25(8-2)28(30(36)39-40-20-27(34)38-31(3,4)5)33(26)19-21-15-17-22(18-16-21)23-12-10-11-13-24(23)29(35)37-6/h10-13,15-18H,7-9,14,19-20H2,1-6H3
InChIKeyYELFNISKGPWVBH-UHFFFAOYSA-N
MW566.72 g/mol
LogP6.44
Rot. Bonds12

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate (PubChem CID 54504034) has the molecular formula C31H38N2O6S and a molecular weight of 566.72 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
PubChem CID54504034
Molecular FormulaC31H38N2O6S
Molecular Weight566.72 g/mol
Exact Mass566.25
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(CC)c(C(=O)OSCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C31H38N2O6S/c1-7-9-14-26-32-25(8-2)28(30(36)39-40-20-27(34)38-31(3,4)5)33(26)19-21-15-17-22(18-16-21)23-12-10-11-13-24(23)29(35)37-6/h10-13,15-18H,7-9,14,19-20H2,1-6H3
InChIKeyYELFNISKGPWVBH-UHFFFAOYSA-N
XLogP6.44
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10323602
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
CID 10555207
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620016

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate (CID 54504034) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(CC)c(C(=O)OSCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is YELFNISKGPWVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6S/c1-7-9-14-26-32-25(8-2)28(30(36)39-40-20-27(34)38-31(3,4)5)33(26)19-21-15-17-22(18-16-21)23-12-10-11-13-24(23)29(35)37-6/h10-13,15-18H,7-9,14,19-20H2,1-6H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 566.72 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 54504034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).