N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

C15H11NO4S — CID 11722381

IUPACN-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO4S/c1-16-15(18)9-6-7-11-13(8-9)21(19,20)12-5-3-2-4-10(12)14(11)17/h2-8H,1H3,(H,16,18)
InChIKeyMLPSDBJCWIYSEA-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.42
Rot. Bonds1

About N-methyl-9,10,10-trioxothioxanthene-3-carboxamide

N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 11722381) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID11722381
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC NameN-methyl-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO4S/c1-16-15(18)9-6-7-11-13(8-9)21(19,20)12-5-3-2-4-10(12)14(11)17/h2-8H,1H3,(H,16,18)
InChIKeyMLPSDBJCWIYSEA-UHFFFAOYSA-N
XLogP1.42
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-methyl-9,10,10-trioxothioxanthene-3-carboxamide (CID 11722381) is N-methyl-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is MLPSDBJCWIYSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c1-16-15(18)9-6-7-11-13(8-9)21(19,20)12-5-3-2-4-10(12)14(11)17/h2-8H,1H3,(H,16,18).
What are the key properties of N-methyl-9,10,10-trioxothioxanthene-3-carboxamide?
N-methyl-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 301.32 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 11722381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).