8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C23H22N4OS — CID 16526429

IUPAC8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESO=c1c2c3n(c(SCc4ccccc4)nc-2nn1-c1ccccc1)CCCCC3
InChIInChI=1S/C23H22N4OS/c28-22-20-19-14-8-3-9-15-26(19)23(29-16-17-10-4-1-5-11-17)24-21(20)25-27(22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyTYUQGRDKBFBOGG-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.55
Rot. Bonds4

About 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 16526429) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID16526429
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESO=c1c2c3n(c(SCc4ccccc4)nc-2nn1-c1ccccc1)CCCCC3
InChIInChI=1S/C23H22N4OS/c28-22-20-19-14-8-3-9-15-26(19)23(29-16-17-10-4-1-5-11-17)24-21(20)25-27(22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyTYUQGRDKBFBOGG-UHFFFAOYSA-N
XLogP4.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 16526429) is 8-benzylsulfanyl-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-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is O=c1c2c3n(c(SCc4ccccc4)nc-2nn1-c1ccccc1)CCCCC3.
What is the InChIKey of 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is TYUQGRDKBFBOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c28-22-20-19-14-8-3-9-15-26(19)23(29-16-17-10-4-1-5-11-17)24-21(20)25-27(22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2.
What are the key properties of 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 402.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 16526429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).