[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

C18H19NO4S — CID 8507923

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C18H19NO4S/c1-3-22-16-7-5-4-6-15(16)19-17(20)12-23-18(21)13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyNKGROBXPYSKEOX-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.60
Rot. Bonds7

About [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507923) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507923
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(SC)cc1
InChIInChI=1S/C18H19NO4S/c1-3-22-16-7-5-4-6-15(16)19-17(20)12-23-18(21)13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,20)
InChIKeyNKGROBXPYSKEOX-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
[2-(2-ethoxyanilino)-2-oxoethyl] thiophene-3-carboxylate
CID 17423219
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
ethyl 4-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]benzoate
CID 51178437
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
N-(2-ethoxyphenyl)-2-(2-hydroxyphenoxy)acetamide
CID 78768376
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-(2-ethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544424
2-(2-ethoxyphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 24581463
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507923) is [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is CCOc1ccccc1NC(=O)COC(=O)c1ccc(SC)cc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is NKGROBXPYSKEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-22-16-7-5-4-6-15(16)19-17(20)12-23-18(21)13-8-10-14(24-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 345.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).