N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide

C21H23N2O4S+ — CID 8839695

IUPACN-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC[NH+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O4S/c1-2-23-11-5-6-15(23)13-22-21(25)14-9-10-17-19(12-14)28(26,27)18-8-4-3-7-16(18)20(17)24/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25)/p+1/t15-/m1/s1
InChIKeyRQBGOTDEHODSKJ-OAHLLOKOSA-O
MW399.49 g/mol
LogP0.86
Rot. Bonds4

About N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 8839695) has the molecular formula C21H23N2O4S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID8839695
Molecular FormulaC21H23N2O4S+
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC[NH+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O4S/c1-2-23-11-5-6-15(23)13-22-21(25)14-9-10-17-19(12-14)28(26,27)18-8-4-3-7-16(18)20(17)24/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25)/p+1/t15-/m1/s1
InChIKeyRQBGOTDEHODSKJ-OAHLLOKOSA-O
XLogP0.86
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7689836
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
N-[2-(aminomethyl)cyclopentyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 119601979
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
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
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 8839695) is N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide is CC[NH+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is RQBGOTDEHODSKJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H22N2O4S/c1-2-23-11-5-6-15(23)13-22-21(25)14-9-10-17-19(12-14)28(26,27)18-8-4-3-7-16(18)20(17)24/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25)/p+1/t15-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide?
N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 8839695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).