2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid

C18H16N2O6S — CID 130276782

IUPAC2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
SMILESNc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23)
InChIKeyYLXHHSZCWBYDQH-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.91
Rot. Bonds2

About 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid

2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid (PubChem CID 130276782) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
PubChem CID130276782
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
SMILESNc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23)
InChIKeyYLXHHSZCWBYDQH-UHFFFAOYSA-N
XLogP1.91
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid (CID 130276782) is 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid is Nc1nc2oc3ccc(C4CCS(=O)(=O)CC4)cc3c(=O)c2cc1C(=O)O.
What is the InChIKey of 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is YLXHHSZCWBYDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23).
What are the key properties of 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid?
2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(1,1-dioxothian-4-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 130276782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).