ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate

C29H33NO4S — CID 58149305

IUPACethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)CSc2ccccc2)c1
InChIInChI=1S/C29H33NO4S/c1-5-30(28(31)20-35-24-10-8-7-9-11-24)19-23-16-21(3)12-14-25(23)26-17-22(13-15-27(26)33-4)18-29(32)34-6-2/h7-17H,5-6,18-20H2,1-4H3
InChIKeyBURVNYQLBMCZEO-UHFFFAOYSA-N
MW491.65 g/mol
LogP5.92
Rot. Bonds11

About ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate (PubChem CID 58149305) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
PubChem CID58149305
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Nameethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)CSc2ccccc2)c1
InChIInChI=1S/C29H33NO4S/c1-5-30(28(31)20-35-24-10-8-7-9-11-24)19-23-16-21(3)12-14-25(23)26-17-22(13-15-27(26)33-4)18-29(32)34-6-2/h7-17H,5-6,18-20H2,1-4H3
InChIKeyBURVNYQLBMCZEO-UHFFFAOYSA-N
XLogP5.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939
ethyl 2-[4-methoxy-3-[4-methyl-2-(phenoxymethyl)phenyl]phenyl]acetate
CID 58460068
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
ethyl 2-[3-[4-bromo-2-[[cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-4-methoxyphenyl]acetate
CID 58149020
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
ethyl 2-[3-[3-[[acetyl(ethyl)amino]methyl]quinolin-2-yl]-4-methoxyphenyl]acetate
CID 58579971
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
ethyl 2-[3-[2-[[ethyl(propanoyl)amino]methyl]quinolin-3-yl]-4-methoxyphenyl]acetate
CID 58579958
ethyl 2-[3-[2-[[ethyl-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985732
2-[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetyl]oxyethyl-trimethylazanium;1-ethoxycarbonyloxyethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;ethyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate;propyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 161109331
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58149212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate (CID 58149305) is ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C)cc2CN(CC)C(=O)CSc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
The InChIKey is BURVNYQLBMCZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-5-30(28(31)20-35-24-10-8-7-9-11-24)19-23-16-21(3)12-14-25(23)26-17-22(13-15-27(26)33-4)18-29(32)34-6-2/h7-17H,5-6,18-20H2,1-4H3.
What are the key properties of ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate has a molecular weight of 491.65 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58149305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).