N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide

C17H12BrNO4S — CID 51126376

IUPACN-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESC=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrNO4S/c1-10(18)9-19-17(21)11-6-7-13-15(8-11)24(22,23)14-5-3-2-4-12(14)16(13)20/h2-8H,1,9H2,(H,19,21)
InChIKeyHKLLEQNZAZHQJW-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.70
Rot. Bonds3

About N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 51126376) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID51126376
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC NameN-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESC=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C17H12BrNO4S/c1-10(18)9-19-17(21)11-6-7-13-15(8-11)24(22,23)14-5-3-2-4-12(14)16(13)20/h2-8H,1,9H2,(H,19,21)
InChIKeyHKLLEQNZAZHQJW-UHFFFAOYSA-N
XLogP2.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-bromoprop-2-enyl)-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

N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-[(2-methoxyphenyl)methyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 7697607
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
9,10,10-trioxo-N-pyridin-2-ylthioxanthene-3-carboxamide
CID 2331607
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7689836
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 51126376) is N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide is C=C(Br)CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is HKLLEQNZAZHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-10(18)9-19-17(21)11-6-7-13-15(8-11)24(22,23)14-5-3-2-4-12(14)16(13)20/h2-8H,1,9H2,(H,19,21).
What are the key properties of N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 406.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 51126376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).