8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C25H24N4O2S — CID 16578582

IUPAC8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-17(22(30)18-11-5-2-6-12-18)32-25-26-23-21(20-15-9-4-10-16-28(20)25)24(31)29(27-23)19-13-7-3-8-14-19/h2-3,5-8,11-14,17H,4,9-10,15-16H2,1H3
InChIKeyZOTNRWGYBCBOON-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.62
Rot. Bonds5

About 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 16578582) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID16578582
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)c1ccccc1
InChIInChI=1S/C25H24N4O2S/c1-17(22(30)18-11-5-2-6-12-18)32-25-26-23-21(20-15-9-4-10-16-28(20)25)24(31)29(27-23)19-13-7-3-8-14-19/h2-3,5-8,11-14,17H,4,9-10,15-16H2,1H3
InChIKeyZOTNRWGYBCBOON-UHFFFAOYSA-N
XLogP4.62
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 16578582) is 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.
What is the SMILES notation for 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is CC(Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)c1ccccc1.
What is the InChIKey of 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is ZOTNRWGYBCBOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17(22(30)18-11-5-2-6-12-18)32-25-26-23-21(20-15-9-4-10-16-28(20)25)24(31)29(27-23)19-13-7-3-8-14-19/h2-3,5-8,11-14,17H,4,9-10,15-16H2,1H3.
What are the key properties of 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 444.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-oxo-1-phenylpropan-2-yl)sulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 16578582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).