9-oxothioxanthene-1,2-dicarboxamide

C15H10N2O3S — CID 174776414

IUPAC9-oxothioxanthene-1,2-dicarboxamide
SMILESNC(=O)c1ccc2sc3ccccc3c(=O)c2c1C(N)=O
InChIInChI=1S/C15H10N2O3S/c16-14(19)8-5-6-10-12(11(8)15(17)20)13(18)7-3-1-2-4-9(7)21-10/h1-6H,(H2,16,19)(H2,17,20)
InChIKeyAOJDHNWIQMPNAL-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.61
Rot. Bonds2

About 9-oxothioxanthene-1,2-dicarboxamide

9-oxothioxanthene-1,2-dicarboxamide (PubChem CID 174776414) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 9-oxothioxanthene-1,2-dicarboxamide.

Molecular Properties

Compound Name9-oxothioxanthene-1,2-dicarboxamide
PubChem CID174776414
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name9-oxothioxanthene-1,2-dicarboxamide
SMILESNC(=O)c1ccc2sc3ccccc3c(=O)c2c1C(N)=O
InChIInChI=1S/C15H10N2O3S/c16-14(19)8-5-6-10-12(11(8)15(17)20)13(18)7-3-1-2-4-9(7)21-10/h1-6H,(H2,16,19)(H2,17,20)
InChIKeyAOJDHNWIQMPNAL-UHFFFAOYSA-N
XLogP1.61
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-oxothioxanthene-1,2-dicarboxamide?
The IUPAC name of 9-oxothioxanthene-1,2-dicarboxamide (CID 174776414) is 9-oxothioxanthene-1,2-dicarboxamide.
What is the SMILES notation for 9-oxothioxanthene-1,2-dicarboxamide?
The canonical SMILES for 9-oxothioxanthene-1,2-dicarboxamide is NC(=O)c1ccc2sc3ccccc3c(=O)c2c1C(N)=O.
What is the InChIKey of 9-oxothioxanthene-1,2-dicarboxamide?
The InChIKey is AOJDHNWIQMPNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3S/c16-14(19)8-5-6-10-12(11(8)15(17)20)13(18)7-3-1-2-4-9(7)21-10/h1-6H,(H2,16,19)(H2,17,20).
What are the key properties of 9-oxothioxanthene-1,2-dicarboxamide?
9-oxothioxanthene-1,2-dicarboxamide has a molecular weight of 298.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxothioxanthene-1,2-dicarboxamide is sourced from PubChem (CID 174776414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).