11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

C16H11NOS2 — CID 70461258

IUPAC11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESO=c1c(-c2ccccc2)ccc2n1CSc1ccsc1-2
InChIInChI=1S/C16H11NOS2/c18-16-12(11-4-2-1-3-5-11)6-7-13-15-14(8-9-19-15)20-10-17(13)16/h1-9H,10H2
InChIKeyDAHFQHZJTVGLCF-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.31
Rot. Bonds1

About 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (PubChem CID 70461258) has the molecular formula C16H11NOS2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.

Molecular Properties

Compound Name11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
PubChem CID70461258
Molecular FormulaC16H11NOS2
Molecular Weight297.40 g/mol
Exact Mass297.03
IUPAC Name11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESO=c1c(-c2ccccc2)ccc2n1CSc1ccsc1-2
InChIInChI=1S/C16H11NOS2/c18-16-12(11-4-2-1-3-5-11)6-7-13-15-14(8-9-19-15)20-10-17(13)16/h1-9H,10H2
InChIKeyDAHFQHZJTVGLCF-UHFFFAOYSA-N
XLogP4.31
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The IUPAC name of 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (CID 70461258) is 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.
What is the SMILES notation for 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The canonical SMILES for 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is O=c1c(-c2ccccc2)ccc2n1CSc1ccsc1-2.
What is the InChIKey of 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The InChIKey is DAHFQHZJTVGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS2/c18-16-12(11-4-2-1-3-5-11)6-7-13-15-14(8-9-19-15)20-10-17(13)16/h1-9H,10H2.
What are the key properties of 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one has a molecular weight of 297.40 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is sourced from PubChem (CID 70461258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).