8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C22H28N4O2S — CID 47772997

IUPAC8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCC(C)(C)OCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C22H28N4O2S/c1-22(2,3)28-14-15-29-21-23-19-18(17-12-8-5-9-13-25(17)21)20(27)26(24-19)16-10-6-4-7-11-16/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3
InChIKeyLLKNFEMXBWWANI-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.17
Rot. Bonds5

About 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 47772997) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID47772997
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCC(C)(C)OCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C22H28N4O2S/c1-22(2,3)28-14-15-29-21-23-19-18(17-12-8-5-9-13-25(17)21)20(27)26(24-19)16-10-6-4-7-11-16/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3
InChIKeyLLKNFEMXBWWANI-UHFFFAOYSA-N
XLogP4.17
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-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-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 47772997) is 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-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-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is CC(C)(C)OCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
What is the InChIKey of 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is LLKNFEMXBWWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-22(2,3)28-14-15-29-21-23-19-18(17-12-8-5-9-13-25(17)21)20(27)26(24-19)16-10-6-4-7-11-16/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3.
What are the key properties of 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 412.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 47772997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).