N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide

C17H15NO4S — CID 10735119

IUPACN,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cc(C)cc1C2=O
InChIInChI=1S/C17H15NO4S/c1-9-6-10(2)16-13(7-9)15(19)12-5-4-11(17(20)18-3)8-14(12)23(16,21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyJSFBPQAROFZEEN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.04
Rot. Bonds1

About N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide

N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 10735119) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID10735119
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC NameN,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cc(C)cc1C2=O
InChIInChI=1S/C17H15NO4S/c1-9-6-10(2)16-13(7-9)15(19)12-5-4-11(17(20)18-3)8-14(12)23(16,21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyJSFBPQAROFZEEN-UHFFFAOYSA-N
XLogP2.04
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 10735119) is N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide is CNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cc(C)cc1C2=O.
What is the InChIKey of N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is JSFBPQAROFZEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-9-6-10(2)16-13(7-9)15(19)12-5-4-11(17(20)18-3)8-14(12)23(16,21)22/h4-8H,1-3H3,(H,18,20).
What are the key properties of N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 10735119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).