7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

C17H15NO5S — CID 10593620

IUPAC7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)O)cc1C2=O
InChIInChI=1S/C17H15NO5S/c1-9(19)10-4-6-14-13(7-10)16(20)12-5-3-11(17(21)18-2)8-15(12)24(14,22)23/h3-9,19H,1-2H3,(H,18,21)
InChIKeyPTQYLTDBJLSMRH-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.48
Rot. Bonds2

About 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 10593620) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound Name7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID10593620
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)O)cc1C2=O
InChIInChI=1S/C17H15NO5S/c1-9(19)10-4-6-14-13(7-10)16(20)12-5-3-11(17(21)18-2)8-15(12)24(14,22)23/h3-9,19H,1-2H3,(H,18,21)
InChIKeyPTQYLTDBJLSMRH-UHFFFAOYSA-N
XLogP1.48
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,5-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10615243
N,5,7-trimethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10735119
N,7-dimethyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10805268
9-hydroxy-N-methyl-10,10-dioxo-9H-thioxanthene-3-carboxamide
CID 44461309
1-(6-Carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
CID 10761876
5-ethyl-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 10782576
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754
2-[8-(hydroxymethyl)naphthalen-1-yl]sulfinyl-N-methylbenzamide
CID 2801945
8-[2-(hydroxymethyl)phenyl]sulfinyl-N-methylnaphthalene-1-carboxamide
CID 2801947
3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid
CID 70429793
3-butan-2-ylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
CID 70463863
3-butylsulfonyl-5-[1-hydroxy-2-[3-(4-propanoylphenyl)propylamino]ethyl]-N-propylbenzamide
CID 70463864

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 10593620) is 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)O)cc1C2=O.
What is the InChIKey of 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is PTQYLTDBJLSMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-9(19)10-4-6-14-13(7-10)16(20)12-5-3-11(17(21)18-2)8-15(12)24(14,22)23/h3-9,19H,1-2H3,(H,18,21).
What are the key properties of 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxyethyl)-N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 10593620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).