2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide

C14H6N2O3S — CID 139596278

IUPAC2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide
SMILESN#Cc1sc2c(c1C(N)=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H6N2O3S/c15-5-8-9(14(16)19)10-11(17)6-3-1-2-4-7(6)12(18)13(10)20-8/h1-4H,(H2,16,19)
InChIKeyNPDGURYHMKOJDR-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.49
Rot. Bonds1

About 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide

2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide (PubChem CID 139596278) has the molecular formula C14H6N2O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide.

Molecular Properties

Compound Name2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide
PubChem CID139596278
Molecular FormulaC14H6N2O3S
Molecular Weight282.28 g/mol
Exact Mass282.01
IUPAC Name2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide
SMILESN#Cc1sc2c(c1C(N)=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H6N2O3S/c15-5-8-9(14(16)19)10-11(17)6-3-1-2-4-7(6)12(18)13(10)20-8/h1-4H,(H2,16,19)
InChIKeyNPDGURYHMKOJDR-UHFFFAOYSA-N
XLogP1.49
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

4,9-Dioxobenzo[f][1]benzothiole-2,3-dicarbonitrile
CID 14297893
4,5-Dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 47110310
5-Methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 127025476
4,9-Dioxobenzo[f][1]benzothiole-2-carbonitrile
CID 137633014
6-Cyano-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 137369910
2-(cyanomethyl)-7-oxo-6-phenyl-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 176102514
2-(2-amino-2-oxoethyl)-7-oxo-6-phenyl-5,6-dihydro-4H-1-benzothiophene-3-carboxamide
CID 176102528
2-Amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
CID 15360760
5-Oxo-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide
CID 154703555

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide?
The IUPAC name of 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide (CID 139596278) is 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide.
What is the SMILES notation for 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide?
The canonical SMILES for 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide is N#Cc1sc2c(c1C(N)=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide?
The InChIKey is NPDGURYHMKOJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O3S/c15-5-8-9(14(16)19)10-11(17)6-3-1-2-4-7(6)12(18)13(10)20-8/h1-4H,(H2,16,19).
What are the key properties of 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide?
2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide has a molecular weight of 282.28 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4,9-dioxobenzo[f][1]benzothiole-3-carboxamide is sourced from PubChem (CID 139596278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).