8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

C13H11NO2S2 — CID 3437748

IUPAC8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESO=c1[nH]c2c(s1)C1c3ccccc3OCC1CS2
InChIInChI=1S/C13H11NO2S2/c15-13-14-12-11(18-13)10-7(6-17-12)5-16-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,15)
InChIKeyALZXUICHTVTLKW-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.68
Rot. Bonds

About 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one

8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (PubChem CID 3437748) has the molecular formula C13H11NO2S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.

Molecular Properties

Compound Name8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
PubChem CID3437748
Molecular FormulaC13H11NO2S2
Molecular Weight277.37 g/mol
Exact Mass277.02
IUPAC Name8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
SMILESO=c1[nH]c2c(s1)C1c3ccccc3OCC1CS2
InChIInChI=1S/C13H11NO2S2/c15-13-14-12-11(18-13)10-7(6-17-12)5-16-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,15)
InChIKeyALZXUICHTVTLKW-UHFFFAOYSA-N
XLogP2.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The IUPAC name of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one (CID 3437748) is 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one.
What is the SMILES notation for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The canonical SMILES for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is O=c1[nH]c2c(s1)C1c3ccccc3OCC1CS2.
What is the InChIKey of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
The InChIKey is ALZXUICHTVTLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S2/c15-13-14-12-11(18-13)10-7(6-17-12)5-16-9-4-2-1-3-8(9)10/h1-4,7,10H,5-6H2,(H,14,15).
What are the key properties of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one?
8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one has a molecular weight of 277.37 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one is sourced from PubChem (CID 3437748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).