[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

C18H19NO4S — CID 8547921

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-4-3-5-14(10-13)19-17(20)11-23-18(21)12-24-16-8-6-15(22-2)7-9-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyCMEZBWIHMTVJDU-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.28
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8547921) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8547921
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C18H19NO4S/c1-13-4-3-5-14(10-13)19-17(20)11-23-18(21)12-24-16-8-6-15(22-2)7-9-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyCMEZBWIHMTVJDU-UHFFFAOYSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548310
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548488
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 7995999
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548083
[2-(3-methoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 42962958
N-(3-bromophenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7765787
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2524577
propan-2-yl 4-[[2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 8551114
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8547921) is [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is CMEZBWIHMTVJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-4-3-5-14(10-13)19-17(20)11-23-18(21)12-24-16-8-6-15(22-2)7-9-16/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 345.42 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8547921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).