[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

C22H25NO5S — CID 8733265

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C22H25NO5S/c1-2-26-19-11-5-4-10-18(19)23-21(24)14-28-22(25)17-9-3-6-12-20(17)29-15-16-8-7-13-27-16/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyQGJBGMLXROWTLD-MRXNPFEDSA-N
MW415.51 g/mol
LogP4.15
Rot. Bonds9

About [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733265) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733265
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccccc1SC[C@H]1CCCO1
InChIInChI=1S/C22H25NO5S/c1-2-26-19-11-5-4-10-18(19)23-21(24)14-28-22(25)17-9-3-6-12-20(17)29-15-16-8-7-13-27-16/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyQGJBGMLXROWTLD-MRXNPFEDSA-N
XLogP4.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733260
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403602
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733542
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[2-(3-chloroanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733127
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405386
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733265) is [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is CCOc1ccccc1NC(=O)COC(=O)c1ccccc1SC[C@H]1CCCO1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is QGJBGMLXROWTLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-2-26-19-11-5-4-10-18(19)23-21(24)14-28-22(25)17-9-3-6-12-20(17)29-15-16-8-7-13-27-16/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 415.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).