[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

C21H23NO3S2 — CID 7744480

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(C3SCCS3)cc2)c(C)c1
InChIInChI=1S/C21H23NO3S2/c1-13-10-14(2)19(15(3)11-13)22-18(23)12-25-20(24)16-4-6-17(7-5-16)21-26-8-9-27-21/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,23)
InChIKeySLVLJULSSWSXML-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.89
Rot. Bonds5

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744480) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744480
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(C3SCCS3)cc2)c(C)c1
InChIInChI=1S/C21H23NO3S2/c1-13-10-14(2)19(15(3)11-13)22-18(23)12-25-20(24)16-4-6-17(7-5-16)21-26-8-9-27-21/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,23)
InChIKeySLVLJULSSWSXML-UHFFFAOYSA-N
XLogP4.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744467
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744080
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-methylpyridine-3-carboxylate
CID 71823490
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706361
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744480) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(C3SCCS3)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is SLVLJULSSWSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-13-10-14(2)19(15(3)11-13)22-18(23)12-25-20(24)16-4-6-17(7-5-16)21-26-8-9-27-21/h4-7,10-11,21H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 401.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).