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

C20H21NO3S2 — CID 7744467

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C3SCCS3)cc2)c(C)c1
InChIInChI=1S/C20H21NO3S2/c1-13-3-8-17(14(2)11-13)21-18(22)12-24-19(23)15-4-6-16(7-5-15)20-25-9-10-26-20/h3-8,11,20H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyTTWGVFGYNYOQTD-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.58
Rot. Bonds5

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744467) has the molecular formula C20H21NO3S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744467
Molecular FormulaC20H21NO3S2
Molecular Weight387.53 g/mol
Exact Mass387.10
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C3SCCS3)cc2)c(C)c1
InChIInChI=1S/C20H21NO3S2/c1-13-3-8-17(14(2)11-13)21-18(22)12-24-19(23)15-4-6-16(7-5-15)20-25-9-10-26-20/h3-8,11,20H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyTTWGVFGYNYOQTD-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808353
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 9428504
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
CID 2625552
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744216
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744467) is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C3SCCS3)cc2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is TTWGVFGYNYOQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S2/c1-13-3-8-17(14(2)11-13)21-18(22)12-24-19(23)15-4-6-16(7-5-15)20-25-9-10-26-20/h3-8,11,20H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 387.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).