[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C13H17NO3S — CID 7773184

IUPAC[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCNC(=O)COC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-11(6-4-10)8-18-9-13(16)17-7-12(15)14-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyLLCUKHIFCTYEIX-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.52
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773184) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773184
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCNC(=O)COC(=O)CSCc1ccc(C)cc1
InChIInChI=1S/C13H17NO3S/c1-10-3-5-11(6-4-10)8-18-9-13(16)17-7-12(15)14-2/h3-6H,7-9H2,1-2H3,(H,14,15)
InChIKeyLLCUKHIFCTYEIX-UHFFFAOYSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773238
[2-(4-bromoanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773353
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773480
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773410
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773068
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773370
ethyl 4-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773460
methyl 2-[[2-[2-[(4-methylphenyl)methylsulfanyl]acetyl]oxyacetyl]amino]benzoate
CID 7773484
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773366
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773095
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773126

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773184) is [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is CNC(=O)COC(=O)CSCc1ccc(C)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is LLCUKHIFCTYEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-5-11(6-4-10)8-18-9-13(16)17-7-12(15)14-2/h3-6H,7-9H2,1-2H3,(H,14,15).
What are the key properties of [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).