[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C21H22N2O5S — CID 7645231

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C
InChIInChI=1S/C21H22N2O5S/c1-14(24)15-8-4-6-10-17(15)22-19(25)12-28-21(27)16-9-5-7-11-18(16)29-13-20(26)23(2)3/h4-11H,12-13H2,1-3H3,(H,22,25)
InChIKeyIVNSCFXVOMKDSP-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.87
Rot. Bonds8

About [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7645231) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7645231
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C
InChIInChI=1S/C21H22N2O5S/c1-14(24)15-8-4-6-10-17(15)22-19(25)12-28-21(27)16-9-5-7-11-18(16)29-13-20(26)23(2)3/h4-11H,12-13H2,1-3H3,(H,22,25)
InChIKeyIVNSCFXVOMKDSP-UHFFFAOYSA-N
XLogP2.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066622
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066741
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17496466
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066684
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 46822474
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066604

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7645231) is [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is IVNSCFXVOMKDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-14(24)15-8-4-6-10-17(15)22-19(25)12-28-21(27)16-9-5-7-11-18(16)29-13-20(26)23(2)3/h4-11H,12-13H2,1-3H3,(H,22,25).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 414.48 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7645231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).