[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C28H27NO6S — CID 2369059

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C28H27NO6S/c1-16(2)19-9-7-10-20(17(3)4)26(19)29-25(30)15-35-28(32)18-12-13-22-24(14-18)36(33,34)23-11-6-5-8-21(23)27(22)31/h5-14,16-17H,15H2,1-4H3,(H,29,30)
InChIKeyVVTMNPYQCQQNLJ-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.11
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2369059) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2369059
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C28H27NO6S/c1-16(2)19-9-7-10-20(17(3)4)26(19)29-25(30)15-35-28(32)18-12-13-22-24(14-18)36(33,34)23-11-6-5-8-21(23)27(22)31/h5-14,16-17H,15H2,1-4H3,(H,29,30)
InChIKeyVVTMNPYQCQQNLJ-UHFFFAOYSA-N
XLogP5.11
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2369059) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is VVTMNPYQCQQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-16(2)19-9-7-10-20(17(3)4)26(19)29-25(30)15-35-28(32)18-12-13-22-24(14-18)36(33,34)23-11-6-5-8-21(23)27(22)31/h5-14,16-17H,15H2,1-4H3,(H,29,30).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2369059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).