9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide

C19H17NO5S — CID 3389416

IUPAC9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H17NO5S/c21-18-14-5-1-2-6-16(14)26(23,24)17-10-12(7-8-15(17)18)19(22)20-11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,20,22)
InChIKeyHJRVCACADMYWDC-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.97
Rot. Bonds3

About 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide

9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide (PubChem CID 3389416) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide
PubChem CID3389416
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H17NO5S/c21-18-14-5-1-2-6-16(14)26(23,24)17-10-12(7-8-15(17)18)19(22)20-11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,20,22)
InChIKeyHJRVCACADMYWDC-UHFFFAOYSA-N
XLogP1.97
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
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
N-(2-methylbutan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 2443473
N-ethyl-9,10,10-trioxo-9H-10lambda6-thioxanthene-3-carboxamide
CID 2573157
N-(2-acetamidoethyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 4845254
4-methyl-3-(morpholin-4-ylsulfonyl)-N-(2-phenylethyl)benzamide
CID 6462071
N-Butyl-9-oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 8874377
N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10615243
10,10-Dioxo-3-(pyrrolidine-1-carbonyl)thioxanthen-9-one
CID 10617195

Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide (CID 3389416) is 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide is O=C(NCC1CCCO1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide?
The InChIKey is HJRVCACADMYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c21-18-14-5-1-2-6-16(14)26(23,24)17-10-12(7-8-15(17)18)19(22)20-11-13-4-3-9-25-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,20,22).
What are the key properties of 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide?
9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-N-(oxolan-2-ylmethyl)thioxanthene-3-carboxamide is sourced from PubChem (CID 3389416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).