[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate

C27H28N2O6S — CID 3503829

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1OCC
InChIInChI=1S/C27H28N2O6S/c1-3-33-22-14-8-6-12-20(22)28-25(30)17-35-27(32)19-11-5-10-16-24(19)36-18-26(31)29-21-13-7-9-15-23(21)34-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyHRKCXLWKEWBLRE-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.01
Rot. Bonds12

About [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 3503829) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID3503829
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1OCC
InChIInChI=1S/C27H28N2O6S/c1-3-33-22-14-8-6-12-20(22)28-25(30)17-35-27(32)19-11-5-10-16-24(19)36-18-26(31)29-21-13-7-9-15-23(21)34-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyHRKCXLWKEWBLRE-UHFFFAOYSA-N
XLogP5.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908108
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733265
2-(2-chlorophenyl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 2337984
[2-(2-ethoxyanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2605845
[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645231
ethyl 2-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009177
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 3503829) is [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate is CCOc1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1OCC.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is HRKCXLWKEWBLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-3-33-22-14-8-6-12-20(22)28-25(30)17-35-27(32)19-11-5-10-16-24(19)36-18-26(31)29-21-13-7-9-15-23(21)34-4-2/h5-16H,3-4,17-18H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 508.60 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 3503829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).