[2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C26H23NO6S — CID 3877478

IUPAC[2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H23NO6S/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-33-26(30)17-12-13-20-23(14-17)34(31,32)22-11-7-5-9-19(22)25(20)29/h4-14,16H,3,15H2,1-2H3,(H,27,28)
InChIKeyLLBRVKZLLBPWLS-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.37
Rot. Bonds6

About [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 3877478) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID3877478
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name[2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C26H23NO6S/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-33-26(30)17-12-13-20-23(14-17)34(31,32)22-11-7-5-9-19(22)25(20)29/h4-14,16H,3,15H2,1-2H3,(H,27,28)
InChIKeyLLBRVKZLLBPWLS-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 3877478) is [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CCC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is LLBRVKZLLBPWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-33-26(30)17-12-13-20-23(14-17)34(31,32)22-11-7-5-9-19(22)25(20)29/h4-14,16H,3,15H2,1-2H3,(H,27,28).
What are the key properties of [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-ylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 3877478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).