[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C20H21NO3S2 — CID 7744457

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C20H21NO3S2/c1-2-14-5-3-4-6-17(14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20-25-11-12-26-20/h3-10,20H,2,11-13H2,1H3,(H,21,22)
InChIKeyTUMYUILYTKLFMO-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.52
Rot. Bonds6

About [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744457) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744457
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCc1ccccc1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C20H21NO3S2/c1-2-14-5-3-4-6-17(14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20-25-11-12-26-20/h3-10,20H,2,11-13H2,1H3,(H,21,22)
InChIKeyTUMYUILYTKLFMO-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744467
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279
[2-(2-ethylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448392
[2-(2-ethylanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010557
[2-(2-ethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7483736
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744216
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744457) is [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is CCc1ccccc1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is TUMYUILYTKLFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-2-14-5-3-4-6-17(14)21-18(22)13-24-19(23)15-7-9-16(10-8-15)20-25-11-12-26-20/h3-10,20H,2,11-13H2,1H3,(H,21,22).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 387.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).