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

C17H15NO4S — CID 10782576

IUPAC5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCc1cccc2c1S(=O)(=O)c1cc(C(=O)NC)ccc1C2=O
InChIInChI=1S/C17H15NO4S/c1-3-10-5-4-6-13-15(19)12-8-7-11(17(20)18-2)9-14(12)23(21,22)16(10)13/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyBYBSXZWMKWYJPS-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.99
Rot. Bonds2

About 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 10782576) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID10782576
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCc1cccc2c1S(=O)(=O)c1cc(C(=O)NC)ccc1C2=O
InChIInChI=1S/C17H15NO4S/c1-3-10-5-4-6-13-15(19)12-8-7-11(17(20)18-2)9-14(12)23(21,22)16(10)13/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyBYBSXZWMKWYJPS-UHFFFAOYSA-N
XLogP1.99
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 10782576) is 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is CCc1cccc2c1S(=O)(=O)c1cc(C(=O)NC)ccc1C2=O.
What is the InChIKey of 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is BYBSXZWMKWYJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-3-10-5-4-6-13-15(19)12-8-7-11(17(20)18-2)9-14(12)23(21,22)16(10)13/h4-9H,3H2,1-2H3,(H,18,20).
What are the key properties of 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 10782576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).