5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C17H16N2OS — CID 3310123

IUPAC5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sc(-c3ccccc3)cc2nc2n1CCCCC2
InChIInChI=1S/C17H16N2OS/c20-17-16-13(18-15-9-5-2-6-10-19(15)17)11-14(21-16)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyUIQCFHAFSCSYMY-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.85
Rot. Bonds1

About 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 3310123) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID3310123
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESO=c1c2sc(-c3ccccc3)cc2nc2n1CCCCC2
InChIInChI=1S/C17H16N2OS/c20-17-16-13(18-15-9-5-2-6-10-19(15)17)11-14(21-16)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyUIQCFHAFSCSYMY-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 3310123) is 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is O=c1c2sc(-c3ccccc3)cc2nc2n1CCCCC2.
What is the InChIKey of 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is UIQCFHAFSCSYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-17-16-13(18-15-9-5-2-6-10-19(15)17)11-14(21-16)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10H2.
What are the key properties of 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 296.39 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 3310123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).