[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C22H25NO3S2 — CID 7744451

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H25NO3S2/c1-3-15-6-5-7-16(4-2)20(15)23-19(24)14-26-21(25)17-8-10-18(11-9-17)22-27-12-13-28-22/h5-11,22H,3-4,12-14H2,1-2H3,(H,23,24)
InChIKeyIXQFATNDQWJIEN-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.09
Rot. Bonds7

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744451) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744451
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C22H25NO3S2/c1-3-15-6-5-7-16(4-2)20(15)23-19(24)14-26-21(25)17-8-10-18(11-9-17)22-27-12-13-28-22/h5-11,22H,3-4,12-14H2,1-2H3,(H,23,24)
InChIKeyIXQFATNDQWJIEN-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744467
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796481
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[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-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55382007
[2-(2,6-diethylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 3952415

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744451) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is IXQFATNDQWJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-3-15-6-5-7-16(4-2)20(15)23-19(24)14-26-21(25)17-8-10-18(11-9-17)22-27-12-13-28-22/h5-11,22H,3-4,12-14H2,1-2H3,(H,23,24).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 415.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).