methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate

C23H26N2O4S — CID 11154538

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(SCC(=O)OC(C)(C)C)n2CCc1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-23(2,3)29-20(26)15-30-22-24-18-14-17(21(27)28-4)10-11-19(18)25(22)13-12-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3
InChIKeyLDUSVSCNAQDUEZ-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.50
Rot. Bonds7

About methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate

methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate (PubChem CID 11154538) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
PubChem CID11154538
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(SCC(=O)OC(C)(C)C)n2CCc1ccccc1
InChIInChI=1S/C23H26N2O4S/c1-23(2,3)29-20(26)15-30-22-24-18-14-17(21(27)28-4)10-11-19(18)25(22)13-12-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3
InChIKeyLDUSVSCNAQDUEZ-UHFFFAOYSA-N
XLogP4.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
CID 140526455
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
ethyl 2-[(2-methoxy-4-methoxycarbonylphenyl)methylsulfanyl]-1-[2-(4-methoxyphenyl)ethyl]benzimidazole-5-carboxylate
CID 46101684
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
methyl 2-(4-cyanobutylsulfanyl)-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 112778275
1-(3,4-dichlorophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
CID 3982798
methyl 2-[(2R)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 2575199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate (CID 11154538) is methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(SCC(=O)OC(C)(C)C)n2CCc1ccccc1.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate?
The InChIKey is LDUSVSCNAQDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-23(2,3)29-20(26)15-30-22-24-18-14-17(21(27)28-4)10-11-19(18)25(22)13-12-16-8-6-5-7-9-16/h5-11,14H,12-13,15H2,1-4H3.
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate?
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 11154538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).