[2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C26H23NO6S — CID 2362402

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H23NO6S/c1-3-16-8-7-9-17(4-2)24(16)27-23(28)15-33-26(30)18-12-13-20-22(14-18)34(31,32)21-11-6-5-10-19(21)25(20)29/h5-14H,3-4,15H2,1-2H3,(H,27,28)
InChIKeyKGGPDRJKDZVDCK-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.98
Rot. Bonds6

About [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2362402) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2362402
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H23NO6S/c1-3-16-8-7-9-17(4-2)24(16)27-23(28)15-33-26(30)18-12-13-20-22(14-18)34(31,32)21-11-6-5-10-19(21)25(20)29/h5-14H,3-4,15H2,1-2H3,(H,27,28)
InChIKeyKGGPDRJKDZVDCK-UHFFFAOYSA-N
XLogP3.98
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2402288
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3392194
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3,4-dimethylbenzoate
CID 2080119
(2-Anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568494
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3877478
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4163740
[2-[2,6-Di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2369059
[2-(2-Methylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568479
[2-(4-Fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2098226
methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate
CID 141142213
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2115632

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2362402) is [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is KGGPDRJKDZVDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-3-16-8-7-9-17(4-2)24(16)27-23(28)15-33-26(30)18-12-13-20-22(14-18)34(31,32)21-11-6-5-10-19(21)25(20)29/h5-14H,3-4,15H2,1-2H3,(H,27,28).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2362402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).