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

C25H21NO6S — CID 3392194

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C25H21NO6S/c1-3-16-8-6-7-15(2)23(16)26-22(27)14-32-25(29)17-11-12-19-21(13-17)33(30,31)20-10-5-4-9-18(20)24(19)28/h4-13H,3,14H2,1-2H3,(H,26,27)
InChIKeyWJNCWJHWOOVIQV-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.73
Rot. Bonds5

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

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3392194) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3392194
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C25H21NO6S/c1-3-16-8-6-7-15(2)23(16)26-22(27)14-32-25(29)17-11-12-19-21(13-17)33(30,31)20-10-5-4-9-18(20)24(19)28/h4-13H,3,14H2,1-2H3,(H,26,27)
InChIKeyWJNCWJHWOOVIQV-UHFFFAOYSA-N
XLogP3.73
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-ethyl-6-methylanilino)-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-(2,6-Diethylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2362402
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2402288
[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-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 3392194) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is WJNCWJHWOOVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-3-16-8-6-7-15(2)23(16)26-22(27)14-32-25(29)17-11-12-19-21(13-17)33(30,31)20-10-5-4-9-18(20)24(19)28/h4-13H,3,14H2,1-2H3,(H,26,27).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3392194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).