N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide

C16H13NO4S — CID 2573157

IUPACN-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H13NO4S/c1-2-17-16(19)10-7-8-12-14(9-10)22(20,21)13-6-4-3-5-11(13)15(12)18/h3-9H,2H2,1H3,(H,17,19)
InChIKeyPPKMTIIIVKXXCU-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.81
Rot. Bonds2

About N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide

N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2573157) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2573157
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC NameN-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C16H13NO4S/c1-2-17-16(19)10-7-8-12-14(9-10)22(20,21)13-6-4-3-5-11(13)15(12)18/h3-9H,2H2,1H3,(H,17,19)
InChIKeyPPKMTIIIVKXXCU-UHFFFAOYSA-N
XLogP1.81
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.81
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
2-Methylsulfanyl-N-{2-[4-(piperidine-1-sulfonyl)-phenyl]-ethyl}-benzamide
CID 1072632
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
N-[(1-fluorocyclohexyl)methyl]-N-methyl-4-(2-methylsulfanylphenyl)-2-methylsulfonylbenzamide
CID 172994619
N-cyclohexyl-4-methyl-3-(piperidine-1-sulfonyl)benzamide
CID 1068516
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 2573157) is N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide is CCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is PPKMTIIIVKXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-2-17-16(19)10-7-8-12-14(9-10)22(20,21)13-6-4-3-5-11(13)15(12)18/h3-9H,2H2,1H3,(H,17,19).
What are the key properties of N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 315.35 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2573157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).