5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C17H16N2OS — CID 833735

IUPAC5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C17H16N2OS/c20-16-14-12-9-5-2-6-10-13(12)21-17(14)19-15(18-16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,20)
InChIKeyKBHXDARXJGVERJ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.92
Rot. Bonds1

About 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 833735) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID833735
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C17H16N2OS/c20-16-14-12-9-5-2-6-10-13(12)21-17(14)19-15(18-16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,20)
InChIKeyKBHXDARXJGVERJ-UHFFFAOYSA-N
XLogP3.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 833735) is 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCCCC3.
What is the InChIKey of 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is KBHXDARXJGVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-16-14-12-9-5-2-6-10-13(12)21-17(14)19-15(18-16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,19,20).
What are the key properties of 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 296.39 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 833735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).