ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C44H42N6O3S — CID 57040928

IUPACethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)O)nc(SCC)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
InChIInChI=1S/C44H42N6O3S/c1-5-53-40(51)38-39(42(3,4)52)45-41(54-6-2)50(38)30-31-26-28-32(29-27-31)36-24-16-17-25-37(36)44(46-48-49-47-44)43(33-18-10-7-11-19-33,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h7-29,52H,5-6,30H2,1-4H3
InChIKeyZAXQBJQMKZIWAL-UHFFFAOYSA-N
MW734.93 g/mol
LogP10.13
Rot. Bonds13

About ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 57040928) has the molecular formula C44H42N6O3S and a molecular weight of 734.93 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID57040928
Molecular FormulaC44H42N6O3S
Molecular Weight734.93 g/mol
Exact Mass734.30
IUPAC Nameethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)O)nc(SCC)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1
InChIInChI=1S/C44H42N6O3S/c1-5-53-40(51)38-39(42(3,4)52)45-41(54-6-2)50(38)30-31-26-28-32(29-27-31)36-24-16-17-25-37(36)44(46-48-49-47-44)43(33-18-10-7-11-19-33,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h7-29,52H,5-6,30H2,1-4H3
InChIKeyZAXQBJQMKZIWAL-UHFFFAOYSA-N
XLogP10.13
TPSA113.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 510.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 57015545
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
[2-butyl-5-(trifluoromethyl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 57090795
3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 91520765
[3-[[4-methyl-6-oxo-2-propyl-1-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]methyl]phenyl]methyl acetate
CID 67801314
2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70050216
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
tert-butyl [2-[4-[(2-ethylsulfanylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756569
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
5-chloro-2-ethyl-4-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methoxy]quinoline
CID 57084982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 57040928) is ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1c(C(C)(C)O)nc(SCC)n1Cc1ccc(-c2ccccc2C2(C(c3ccccc3)(c3ccccc3)c3ccccc3)N=NN=N2)cc1.
What is the InChIKey of ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is ZAXQBJQMKZIWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N6O3S/c1-5-53-40(51)38-39(42(3,4)52)45-41(54-6-2)50(38)30-31-26-28-32(29-27-31)36-24-16-17-25-37(36)44(46-48-49-47-44)43(33-18-10-7-11-19-33,34-20-12-8-13-21-34)35-22-14-9-15-23-35/h7-29,52H,5-6,30H2,1-4H3.
What are the key properties of ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 734.93 g/mol, XLogP of 10.13, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 57040928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).