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

C20H24N4O2S — CID 51109450

IUPAC8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCCOCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C20H24N4O2S/c1-2-26-13-14-27-20-21-18-17(16-11-7-4-8-12-23(16)20)19(25)24(22-18)15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3
InChIKeyXBFPGTLVAKCJSJ-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.39
Rot. Bonds6

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

8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 51109450) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID51109450
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESCCOCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C20H24N4O2S/c1-2-26-13-14-27-20-21-18-17(16-11-7-4-8-12-23(16)20)19(25)24(22-18)15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3
InChIKeyXBFPGTLVAKCJSJ-UHFFFAOYSA-N
XLogP3.39
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethoxyethylsulfanyl)-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-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 51109450) is 8-(2-ethoxyethylsulfanyl)-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-ethoxyethylsulfanyl)-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-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is CCOCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
What is the InChIKey of 8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is XBFPGTLVAKCJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-26-13-14-27-20-21-18-17(16-11-7-4-8-12-23(16)20)19(25)24(22-18)15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3.
What are the key properties of 8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 384.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethoxyethylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 51109450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).