2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile

C15H13N3O5S — CID 132932540

IUPAC2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C1c1cccc([N+](=O)[O-])c1)S(=O)(=O)CCC2
InChIInChI=1S/C15H13N3O5S/c16-8-11-13(9-3-1-4-10(7-9)18(19)20)14-12(23-15(11)17)5-2-6-24(14,21)22/h1,3-4,7,13H,2,5-6,17H2
InChIKeyLQFJQMKGAMUHOS-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.82
Rot. Bonds2

About 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile

2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 132932540) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
PubChem CID132932540
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C1c1cccc([N+](=O)[O-])c1)S(=O)(=O)CCC2
InChIInChI=1S/C15H13N3O5S/c16-8-11-13(9-3-1-4-10(7-9)18(19)20)14-12(23-15(11)17)5-2-6-24(14,21)22/h1,3-4,7,13H,2,5-6,17H2
InChIKeyLQFJQMKGAMUHOS-UHFFFAOYSA-N
XLogP1.82
TPSA136.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-5-amino-7-(3-chlorophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyran-6-carbonitrile
CID 139078291
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 7012371
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 42588886
(4R,7S)-2-amino-7-(4-fluorophenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1421339
6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
CID 70040968
(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 26414094
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
CID 133188581
(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139352
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19121996

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile (CID 132932540) is 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile is N#CC1=C(N)OC2=C(C1c1cccc([N+](=O)[O-])c1)S(=O)(=O)CCC2.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is LQFJQMKGAMUHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c16-8-11-13(9-3-1-4-10(7-9)18(19)20)14-12(23-15(11)17)5-2-6-24(14,21)22/h1,3-4,7,13H,2,5-6,17H2.
What are the key properties of 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile?
2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 347.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 132932540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).