5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione

C18H16N2O3S — CID 58447185

IUPAC5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione
SMILESCOc1ccc2c(n1)C1(CO2)C(=S)N2CCCOc3cccc1c32
InChIInChI=1S/C18H16N2O3S/c1-21-14-7-6-13-16(19-14)18(10-23-13)11-4-2-5-12-15(11)20(17(18)24)8-3-9-22-12/h2,4-7H,3,8-10H2,1H3
InChIKeyFLZARIBCGYICII-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.70
Rot. Bonds1

About 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione

5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione (PubChem CID 58447185) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione.

Molecular Properties

Compound Name5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione
PubChem CID58447185
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione
SMILESCOc1ccc2c(n1)C1(CO2)C(=S)N2CCCOc3cccc1c32
InChIInChI=1S/C18H16N2O3S/c1-21-14-7-6-13-16(19-14)18(10-23-13)11-4-2-5-12-15(11)20(17(18)24)8-3-9-22-12/h2,4-7H,3,8-10H2,1H3
InChIKeyFLZARIBCGYICII-UHFFFAOYSA-N
XLogP2.70
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione?
The IUPAC name of 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione (CID 58447185) is 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione.
What is the SMILES notation for 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione?
The canonical SMILES for 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione is COc1ccc2c(n1)C1(CO2)C(=S)N2CCCOc3cccc1c32.
What is the InChIKey of 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione?
The InChIKey is FLZARIBCGYICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-21-14-7-6-13-16(19-14)18(10-23-13)11-4-2-5-12-15(11)20(17(18)24)8-3-9-22-12/h2,4-7H,3,8-10H2,1H3.
What are the key properties of 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione?
5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione has a molecular weight of 340.40 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxyspiro[2H-furo[3,2-b]pyridine-3,3'-9-oxa-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene]-2'-thione is sourced from PubChem (CID 58447185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).