8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

C13H9NO3S2 — CID 3461003

IUPAC8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccccc2C2c3sc(=O)[nH]c3SCC12
InChIInChI=1S/C13H9NO3S2/c15-12-7-5-18-11-10(19-13(16)14-11)9(7)6-3-1-2-4-8(6)17-12/h1-4,7,9H,5H2,(H,14,16)
InChIKeyPTQADHQETJNTJD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.21
Rot. Bonds

About 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione (PubChem CID 3461003) has the molecular formula C13H9NO3S2 and a molecular weight of 291.35 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)-tetraene-9,15-dione.

Molecular Properties

Compound Name8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
PubChem CID3461003
Molecular FormulaC13H9NO3S2
Molecular Weight291.35 g/mol
Exact Mass291.00
IUPAC Name8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccccc2C2c3sc(=O)[nH]c3SCC12
InChIInChI=1S/C13H9NO3S2/c15-12-7-5-18-11-10(19-13(16)14-11)9(7)6-3-1-2-4-8(6)17-12/h1-4,7,9H,5H2,(H,14,16)
InChIKeyPTQADHQETJNTJD-UHFFFAOYSA-N
XLogP2.21
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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)-tetraene-9,15-dione?
The IUPAC name of 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione (CID 3461003) is 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione.
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)-tetraene-9,15-dione?
The canonical SMILES for 8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione is O=C1Oc2ccccc2C2c3sc(=O)[nH]c3SCC12.
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)-tetraene-9,15-dione?
The InChIKey is PTQADHQETJNTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S2/c15-12-7-5-18-11-10(19-13(16)14-11)9(7)6-3-1-2-4-8(6)17-12/h1-4,7,9H,5H2,(H,14,16).
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)-tetraene-9,15-dione?
8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione has a molecular weight of 291.35 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 5 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)-tetraene-9,15-dione is sourced from PubChem (CID 3461003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).