N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide

C16H13NO4S — CID 10615243

IUPACN,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cccc1C2=O
InChIInChI=1S/C16H13NO4S/c1-9-4-3-5-12-14(18)11-7-6-10(16(19)17-2)8-13(11)22(20,21)15(9)12/h3-8H,1-2H3,(H,17,19)
InChIKeyTZBSFNIORSDWDR-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.73
Rot. Bonds1

About N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide

N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 10615243) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID10615243
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC NameN,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cccc1C2=O
InChIInChI=1S/C16H13NO4S/c1-9-4-3-5-12-14(18)11-7-6-10(16(19)17-2)8-13(11)22(20,21)15(9)12/h3-8H,1-2H3,(H,17,19)
InChIKeyTZBSFNIORSDWDR-UHFFFAOYSA-N
XLogP1.73
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 390891
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 16392850
N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
7-Isopropyl-9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxanthene-3-carboxylic acid methylamide
CID 10736152
9-Oxo-9H-thioxanthene-3-carboxylic acid methylamide
CID 10849579
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
9,10,10-trioxo-N-propan-2-ylthioxanthene-3-carboxamide
CID 2335414
Methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
CID 2336012
N-(2-hydroxyethyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2374909
3-(4-Acetylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2419771
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2443473

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 10615243) is N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide is CNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cccc1C2=O.
What is the InChIKey of N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is TZBSFNIORSDWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-9-4-3-5-12-14(18)11-7-6-10(16(19)17-2)8-13(11)22(20,21)15(9)12/h3-8H,1-2H3,(H,17,19).
What are the key properties of N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide?
N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 315.35 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 10615243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).