10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one

C18H15NO4S — CID 10617195

IUPAC10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-15(13)24(22,23)16-11-12(7-8-14(16)17)18(21)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
InChIKeyWNXBZWJPGOMITR-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.30
Rot. Bonds1

About 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one

10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one (PubChem CID 10617195) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one.

Molecular Properties

Compound Name10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one
PubChem CID10617195
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-15(13)24(22,23)16-11-12(7-8-14(16)17)18(21)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2
InChIKeyWNXBZWJPGOMITR-UHFFFAOYSA-N
XLogP2.30
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 390891
(4-isopropyl-3-(pyrrolidin-1-ylsulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25004981
1-[(5,5-dioxido-4H-thieno[3,2-c]thiochromen-2-yl)carbonyl]pyrrolidine
CID 6623577
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
Methanone, [4-methyl-3-(1-pyrrolidinylsulfonyl)phenyl](octahydro-2(1H)-isoquinolinyl)-
CID 16752693
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

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one?
The IUPAC name of 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one (CID 10617195) is 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one.
What is the SMILES notation for 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one?
The canonical SMILES for 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCCC3)ccc21.
What is the InChIKey of 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one?
The InChIKey is WNXBZWJPGOMITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-17-13-5-1-2-6-15(13)24(22,23)16-11-12(7-8-14(16)17)18(21)19-9-3-4-10-19/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one?
10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one has a molecular weight of 341.39 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one is sourced from PubChem (CID 10617195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).