5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

C15H12N2OS — CID 900065

IUPAC5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESO=c1c2sc(-c3ccccc3)cc2nc2n1CCC2
InChIInChI=1S/C15H12N2OS/c18-15-14-11(16-13-7-4-8-17(13)15)9-12(19-14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyZDLCYTDOPMUUEJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.07
Rot. Bonds1

About 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (PubChem CID 900065) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
PubChem CID900065
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESO=c1c2sc(-c3ccccc3)cc2nc2n1CCC2
InChIInChI=1S/C15H12N2OS/c18-15-14-11(16-13-7-4-8-17(13)15)9-12(19-14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChIKeyZDLCYTDOPMUUEJ-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.07
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[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The IUPAC name of 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (CID 900065) is 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is O=c1c2sc(-c3ccccc3)cc2nc2n1CCC2.
What is the InChIKey of 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The InChIKey is ZDLCYTDOPMUUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-15-14-11(16-13-7-4-8-17(13)15)9-12(19-14)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2.
What are the key properties of 5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
5-phenyl-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one has a molecular weight of 268.34 g/mol, XLogP of 3.07, 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[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 900065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).