(1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate

C17H13NO6S — CID 4851674

IUPAC(1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(N)=O
InChIInChI=1S/C17H13NO6S/c1-9(16(18)20)24-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)15(12)19/h2-9H,1H3,(H2,18,20)
InChIKeyXRPORKFWAHZZAS-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.09
Rot. Bonds3

About (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate

(1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 4851674) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID4851674
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name(1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(N)=O
InChIInChI=1S/C17H13NO6S/c1-9(16(18)20)24-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)15(12)19/h2-9H,1H3,(H2,18,20)
InChIKeyXRPORKFWAHZZAS-UHFFFAOYSA-N
XLogP1.09
TPSA120.60 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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4848676
(2-Amino-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 3451338
[2-(Cyclopropylamino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2085752
2-(Dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate;hydrochloride
CID 16196374
1-(6-Carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
CID 10761876
Methyl 3-[(2-cyclohexyloxyacetyl)sulfamoyl]benzoate
CID 71882556
2-Oxo-2-phenylethyl 3-(aminosulfonyl)-4-methylbenzoate
CID 805425
Cyanomethyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2681666
(2-Oxooxolan-3-yl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 3889904
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
2-(Dimethylamino)ethyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2313974
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4040775

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate (CID 4851674) is (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate is CC(OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is XRPORKFWAHZZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-9(16(18)20)24-17(21)10-6-7-12-14(8-10)25(22,23)13-5-3-2-4-11(13)15(12)19/h2-9H,1H3,(H2,18,20).
What are the key properties of (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate?
(1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 4851674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).