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

C19H13NO3S2 — CID 3255815

IUPAC11-phenyl-8-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]c3SC(c3ccccc3)C12
InChIInChI=1S/C19H13NO3S2/c21-18-14-13(11-8-4-5-9-12(11)23-18)16-17(20-19(22)25-16)24-15(14)10-6-2-1-3-7-10/h1-9,13-15H,(H,20,22)
InChIKeyQBSQXDUSRCMDLO-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.95
Rot. Bonds1

About 11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

11-phenyl-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 3255815) has the molecular formula C19H13NO3S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 11-phenyl-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 Name11-phenyl-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 CID3255815
Molecular FormulaC19H13NO3S2
Molecular Weight367.45 g/mol
Exact Mass367.03
IUPAC Name11-phenyl-8-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]c3SC(c3ccccc3)C12
InChIInChI=1S/C19H13NO3S2/c21-18-14-13(11-8-4-5-9-12(11)23-18)16-17(20-19(22)25-16)24-15(14)10-6-2-1-3-7-10/h1-9,13-15H,(H,20,22)
InChIKeyQBSQXDUSRCMDLO-UHFFFAOYSA-N
XLogP3.95
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.95
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'}

Analyze 11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-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 11-phenyl-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 3255815) is 11-phenyl-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 11-phenyl-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 11-phenyl-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]c3SC(c3ccccc3)C12.
What is the InChIKey of 11-phenyl-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 QBSQXDUSRCMDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S2/c21-18-14-13(11-8-4-5-9-12(11)23-18)16-17(20-19(22)25-16)24-15(14)10-6-2-1-3-7-10/h1-9,13-15H,(H,20,22).
What are the key properties of 11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
11-phenyl-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 367.45 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-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 3255815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).