N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide

C18H17NO4S — CID 10736152

IUPACN-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)C)cc1C2=O
InChIInChI=1S/C18H17NO4S/c1-10(2)11-5-7-15-14(8-11)17(20)13-6-4-12(18(21)19-3)9-16(13)24(15,22)23/h4-10H,1-3H3,(H,19,21)
InChIKeyTZKIRJJIKYYFBT-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.55
Rot. Bonds2

About N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide

N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide (PubChem CID 10736152) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide
PubChem CID10736152
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)C)cc1C2=O
InChIInChI=1S/C18H17NO4S/c1-10(2)11-5-7-15-14(8-11)17(20)13-6-4-12(18(21)19-3)9-16(13)24(15,22)23/h4-10H,1-3H3,(H,19,21)
InChIKeyTZKIRJJIKYYFBT-UHFFFAOYSA-N
XLogP2.55
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.55
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-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
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
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2551511
N-ethyl-9,10,10-trioxo-9H-10lambda6-thioxanthene-3-carboxamide
CID 2573157

Frequently Asked Questions

What is the IUPAC name of N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide?
The IUPAC name of N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide (CID 10736152) is N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide.
What is the SMILES notation for N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide?
The canonical SMILES for N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide is CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)C)cc1C2=O.
What is the InChIKey of N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide?
The InChIKey is TZKIRJJIKYYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-10(2)11-5-7-15-14(8-11)17(20)13-6-4-12(18(21)19-3)9-16(13)24(15,22)23/h4-10H,1-3H3,(H,19,21).
What are the key properties of N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide?
N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9,10,10-trioxo-7-propan-2-ylthioxanthene-3-carboxamide is sourced from PubChem (CID 10736152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).