tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate

C27H28N2O3S — CID 67756569

IUPACtert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
SMILESCCSc1nc2ccccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H28N2O3S/c1-5-33-25-28-22-11-7-8-12-23(22)29(25)18-19-14-16-20(17-15-19)21-10-6-9-13-24(21)31-26(30)32-27(2,3)4/h6-17H,5,18H2,1-4H3
InChIKeyCZEBLXSIIYNHHD-UHFFFAOYSA-N
MW460.60 g/mol
LogP7.18
Rot. Bonds6

About tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate (PubChem CID 67756569) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
PubChem CID67756569
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Nametert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
SMILESCCSc1nc2ccccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H28N2O3S/c1-5-33-25-28-22-11-7-8-12-23(22)29(25)18-19-14-16-20(17-15-19)21-10-6-9-13-24(21)31-26(30)32-27(2,3)4/h6-17H,5,18H2,1-4H3
InChIKeyCZEBLXSIIYNHHD-UHFFFAOYSA-N
XLogP7.18
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-[4-[(2-chlorobenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67755920
tert-butyl [2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756197
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
[2-[4-[[6-amino-2-[(E)-but-1-enyl]benzimidazol-1-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67755867
tert-butyl [2-[4-[(2-propylbenzo[f]benzimidazol-3-yl)methyl]phenyl]phenyl] carbonate
CID 67756635
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
tert-butyl [2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 69115483
tert-butyl [2-[4-[[5,6-dimethoxy-2-(3-methylbutyl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67756829
tert-butyl [2-[4-[[2-butyl-5-(butylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
CID 67910163
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl [2-[4-[[6-(dimethylcarbamoylamino)-5-methyl-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl] carbonate
CID 67910099

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The IUPAC name of tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate (CID 67756569) is tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate is CCSc1nc2ccccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
The InChIKey is CZEBLXSIIYNHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-5-33-25-28-22-11-7-8-12-23(22)29(25)18-19-14-16-20(17-15-19)21-10-6-9-13-24(21)31-26(30)32-27(2,3)4/h6-17H,5,18H2,1-4H3.
What are the key properties of tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate?
tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate has a molecular weight of 460.60 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67756569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).