methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate

C20H21NO5S — CID 7773484

IUPACmethyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-14-7-9-15(10-8-14)12-27-13-19(23)26-11-18(22)21-17-6-4-3-5-16(17)20(24)25-2/h3-10H,11-13H2,1-2H3,(H,21,22)
InChIKeyFICDCEANSWLNBW-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate

methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate (PubChem CID 7773484) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
PubChem CID7773484
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C20H21NO5S/c1-14-7-9-15(10-8-14)12-27-13-19(23)26-11-18(22)21-17-6-4-3-5-16(17)20(24)25-2/h3-10H,11-13H2,1-2H3,(H,21,22)
InChIKeyFICDCEANSWLNBW-UHFFFAOYSA-N
XLogP3.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773480
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773370
methyl 2-[[2-[2-(4-methylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 35779031
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773184
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
methyl 2-[[3-[(4-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108945817
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235533
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7766660

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate (CID 7773484) is methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)CSCc1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
The InChIKey is FICDCEANSWLNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-7-9-15(10-8-14)12-27-13-19(23)26-11-18(22)21-17-6-4-3-5-16(17)20(24)25-2/h3-10H,11-13H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate?
methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate has a molecular weight of 387.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7773484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).