[2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C25H21NO6S — CID 4163740

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H21NO6S/c1-15(2)16-7-10-18(11-8-16)26-23(27)14-32-25(29)17-9-12-20-22(13-17)33(30,31)21-6-4-3-5-19(21)24(20)28/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyYKSQLLHFUDYIRZ-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.98
Rot. Bonds5

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4163740) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4163740
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C25H21NO6S/c1-15(2)16-7-10-18(11-8-16)26-23(27)14-32-25(29)17-9-12-20-22(13-17)33(30,31)21-6-4-3-5-19(21)24(20)28/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyYKSQLLHFUDYIRZ-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 4163740) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is YKSQLLHFUDYIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-15(2)16-7-10-18(11-8-16)26-23(27)14-32-25(29)17-9-12-20-22(13-17)33(30,31)21-6-4-3-5-19(21)24(20)28/h3-13,15H,14H2,1-2H3,(H,26,27).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4163740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).