[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C23H26N2O5S — CID 42898915

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C23H26N2O5S/c1-16-8-10-17(11-9-16)25-22(27)15-31-20-7-3-2-6-19(20)23(28)30-14-21(26)24-13-18-5-4-12-29-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,26)(H,25,27)
InChIKeyAEIMQQCBQCHXNB-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.18
Rot. Bonds9

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42898915) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42898915
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C23H26N2O5S/c1-16-8-10-17(11-9-16)25-22(27)15-31-20-7-3-2-6-19(20)23(28)30-14-21(26)24-13-18-5-4-12-29-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,26)(H,25,27)
InChIKeyAEIMQQCBQCHXNB-UHFFFAOYSA-N
XLogP3.18
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
CID 55527496
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55425589
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 2593655
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-benzoylbenzoate
CID 2621831
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 42898915) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is AEIMQQCBQCHXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16-8-10-17(11-9-16)25-22(27)15-31-20-7-3-2-6-19(20)23(28)30-14-21(26)24-13-18-5-4-12-29-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 442.54 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42898915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).