9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide

C20H21NO4S — CID 24688033

IUPAC9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide
SMILESCCCN(CCC)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H21NO4S/c1-3-11-21(12-4-2)20(23)14-9-10-16-18(13-14)26(24,25)17-8-6-5-7-15(17)19(16)22/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyOAUFMRNBCRSHMX-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.33
Rot. Bonds5

About 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide

9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide (PubChem CID 24688033) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide
PubChem CID24688033
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide
SMILESCCCN(CCC)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H21NO4S/c1-3-11-21(12-4-2)20(23)14-9-10-16-18(13-14)26(24,25)17-8-6-5-7-15(17)19(16)22/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyOAUFMRNBCRSHMX-UHFFFAOYSA-N
XLogP3.33
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide (CID 24688033) is 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide is CCCN(CCC)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide?
The InChIKey is OAUFMRNBCRSHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-3-11-21(12-4-2)20(23)14-9-10-16-18(13-14)26(24,25)17-8-6-5-7-15(17)19(16)22/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide?
9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-N,N-dipropylthioxanthene-3-carboxamide is sourced from PubChem (CID 24688033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).