[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

C19H21NO4S — CID 8548310

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-13-8-14(2)10-15(9-13)20-18(21)11-24-19(22)12-25-17-6-4-16(23-3)5-7-17/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyGCQKLWXRUPWWSJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.59
Rot. Bonds7

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8548310) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8548310
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-13-8-14(2)10-15(9-13)20-18(21)11-24-19(22)12-25-17-6-4-16(23-3)5-7-17/h4-10H,11-12H2,1-3H3,(H,20,21)
InChIKeyGCQKLWXRUPWWSJ-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547921
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548488
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 7995999
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 8551114
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548137
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548083
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701712
N-(3,5-dimethylphenyl)-2-(7-methoxynaphthalen-2-yl)oxyacetamide
CID 7652726
2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8548310) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is GCQKLWXRUPWWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13-8-14(2)10-15(9-13)20-18(21)11-24-19(22)12-25-17-6-4-16(23-3)5-7-17/h4-10H,11-12H2,1-3H3,(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 359.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8548310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).