6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid

C16H16N2O6S — CID 70040968

IUPAC6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCS2(=O)=O)N1
InChIInChI=1S/C16H16N2O6S/c1-9-13(16(19)20)14(10-4-2-5-11(8-10)18(21)22)15-12(17-9)6-3-7-25(15,23)24/h2,4-5,8,14,17H,3,6-7H2,1H3,(H,19,20)
InChIKeyPAXJGNOMOGZILF-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.06
Rot. Bonds3

About 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid

6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid (PubChem CID 70040968) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
PubChem CID70040968
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCS2(=O)=O)N1
InChIInChI=1S/C16H16N2O6S/c1-9-13(16(19)20)14(10-4-2-5-11(8-10)18(21)22)15-12(17-9)6-3-7-25(15,23)24/h2,4-5,8,14,17H,3,6-7H2,1H3,(H,19,20)
InChIKeyPAXJGNOMOGZILF-UHFFFAOYSA-N
XLogP2.06
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[methyl(thiophen-2-ylmethyl)amino]ethyl 2-methyl-4-(3-nitrophenyl)-5,5-dioxo-1,4,6,7,8,9-hexahydrothiepino[3,2-b]pyridine-3-carboxylate
CID 10165430
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-1,7-naphthyridine-3-carboxylic acid
CID 20548335
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-diethylphosphanyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70042847
7-(3-bromo-4-fluorophenyl)-5-methyl-1,1-dioxo-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylic acid
CID 11165538
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
(4R)-N-(4-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1340684
3-cyclohexyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylic acid
CID 23183510
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
N-(3-fluorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 15997489

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid (CID 70040968) is 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCS2(=O)=O)N1.
What is the InChIKey of 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is PAXJGNOMOGZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-9-13(16(19)20)14(10-4-2-5-11(8-10)18(21)22)15-12(17-9)6-3-7-25(15,23)24/h2,4-5,8,14,17H,3,6-7H2,1H3,(H,19,20).
What are the key properties of 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid?
6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 364.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(3-nitrophenyl)-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 70040968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).