3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid

C16H13NO4S — CID 70429793

IUPAC3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid
SMILESCNC(=O)c1ccc2c(c1C(=O)O)S(=O)c1ccccc1C2
InChIInChI=1S/C16H13NO4S/c1-17-15(18)11-7-6-10-8-9-4-2-3-5-12(9)22(21)14(10)13(11)16(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyKHRPEGFJADXORN-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.82
Rot. Bonds2

About 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid

3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid (PubChem CID 70429793) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid.

Molecular Properties

Compound Name3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid
PubChem CID70429793
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid
SMILESCNC(=O)c1ccc2c(c1C(=O)O)S(=O)c1ccccc1C2
InChIInChI=1S/C16H13NO4S/c1-17-15(18)11-7-6-10-8-9-4-2-3-5-12(9)22(21)14(10)13(11)16(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyKHRPEGFJADXORN-UHFFFAOYSA-N
XLogP1.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid?
The IUPAC name of 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid (CID 70429793) is 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid.
What is the SMILES notation for 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid?
The canonical SMILES for 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid is CNC(=O)c1ccc2c(c1C(=O)O)S(=O)c1ccccc1C2.
What is the InChIKey of 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid?
The InChIKey is KHRPEGFJADXORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-17-15(18)11-7-6-10-8-9-4-2-3-5-12(9)22(21)14(10)13(11)16(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid?
3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamoyl)-10-oxo-9H-thioxanthene-4-carboxylic acid is sourced from PubChem (CID 70429793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).