[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate

C18H19NO3S — CID 7995999

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CSc2ccccc2)c1
InChIInChI=1S/C18H19NO3S/c1-13-8-14(2)10-15(9-13)19-17(20)11-22-18(21)12-23-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyRPYPNNCPNWHPNU-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.58
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 7995999) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID7995999
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CSc2ccccc2)c1
InChIInChI=1S/C18H19NO3S/c1-13-8-14(2)10-15(9-13)19-17(20)11-22-18(21)12-23-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyRPYPNNCPNWHPNU-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548310
[2-(4-ethoxyanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616661
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701712
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828719
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
ethyl 2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylacetate
CID 19318458
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548488
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate (CID 7995999) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate is Cc1cc(C)cc(NC(=O)COC(=O)CSc2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is RPYPNNCPNWHPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-8-14(2)10-15(9-13)19-17(20)11-22-18(21)12-23-16-6-4-3-5-7-16/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 329.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 7995999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).