ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate

C25H32N4O4S — CID 176907535

IUPACethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CCCn2nnn(-c3ccc(SC)cc3)c2=O)cc1C
InChIInChI=1S/C25H32N4O4S/c1-7-32-23(30)25(4,5)33-22-17(2)15-19(16-18(22)3)9-8-14-28-24(31)29(27-26-28)20-10-12-21(34-6)13-11-20/h10-13,15-16H,7-9,14H2,1-6H3
InChIKeyJFSKCADELFLWAO-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.12
Rot. Bonds10

About ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate

ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 176907535) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate
PubChem CID176907535
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Nameethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CCCn2nnn(-c3ccc(SC)cc3)c2=O)cc1C
InChIInChI=1S/C25H32N4O4S/c1-7-32-23(30)25(4,5)33-22-17(2)15-19(16-18(22)3)9-8-14-28-24(31)29(27-26-28)20-10-12-21(34-6)13-11-20/h10-13,15-16H,7-9,14H2,1-6H3
InChIKeyJFSKCADELFLWAO-UHFFFAOYSA-N
XLogP4.12
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
ethyl 2-[4-[2,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 138649355
2-[2,6-dimethyl-4-[[4-(4-methylsulfanylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171612686
ethyl 2-methyl-2-(2-methyl-4-methylsulfanylphenoxy)propanoate
CID 71192492
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439793
methyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboxylate
CID 146605837
2-[4-[[4-(3-tert-butylphenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 176907551
2-[4-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 176907550
ethyl 2-(2,6-dimethyl-4-sulfanylphenoxy)-2-methylpropanoate
CID 176907549
ethyl 2-[2,6-dimethyl-4-[[3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate
CID 170066320
(4-chlorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate (CID 176907535) is ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CCCn2nnn(-c3ccc(SC)cc3)c2=O)cc1C.
What is the InChIKey of ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate?
The InChIKey is JFSKCADELFLWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-7-32-23(30)25(4,5)33-22-17(2)15-19(16-18(22)3)9-8-14-28-24(31)29(27-26-28)20-10-12-21(34-6)13-11-20/h10-13,15-16H,7-9,14H2,1-6H3.
What are the key properties of ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 484.62 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethyl-4-[3-[4-(4-methylsulfanylphenyl)-5-oxotetrazol-1-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 176907535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).