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

C17H13NO6S — CID 4848676

IUPAC[2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13NO6S/c1-18-15(19)9-24-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)16(12)20/h2-8H,9H2,1H3,(H,18,19)
InChIKeyIVSFHWUFMIIQLV-UHFFFAOYSA-N
MW359.36 g/mol
LogP0.97
Rot. Bonds3

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

[2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4848676) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4848676
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name[2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13NO6S/c1-18-15(19)9-24-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)16(12)20/h2-8H,9H2,1H3,(H,18,19)
InChIKeyIVSFHWUFMIIQLV-UHFFFAOYSA-N
XLogP0.97
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 4848676) is [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is IVSFHWUFMIIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-18-15(19)9-24-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)16(12)20/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4848676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).