N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide

C19H19NO4S — CID 2443473

IUPACN-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO4S/c1-4-19(2,3)20-18(22)12-9-10-14-16(11-12)25(23,24)15-8-6-5-7-13(15)17(14)21/h5-11H,4H2,1-3H3,(H,20,22)
InChIKeyHZHLFVUTTDNEJU-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.98
Rot. Bonds3

About N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 2443473) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID2443473
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC NameN-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H19NO4S/c1-4-19(2,3)20-18(22)12-9-10-14-16(11-12)25(23,24)15-8-6-5-7-13(15)17(14)21/h5-11H,4H2,1-3H3,(H,20,22)
InChIKeyHZHLFVUTTDNEJU-UHFFFAOYSA-N
XLogP2.98
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.98
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-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2551511

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 2443473) is N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide is CCC(C)(C)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is HZHLFVUTTDNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-4-19(2,3)20-18(22)12-9-10-14-16(11-12)25(23,24)15-8-6-5-7-13(15)17(14)21/h5-11H,4H2,1-3H3,(H,20,22).
What are the key properties of N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 357.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 2443473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).