6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H22N4O2S — CID 45037511

IUPAC6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC(c1c(OCC)ccc3ccccc13)Nc1ccccc1-2
InChIInChI=1S/C25H22N4O2S/c1-3-15-32-25-27-24-22(28-29-25)18-11-7-8-12-19(18)26-23(31-24)21-17-10-6-5-9-16(17)13-14-20(21)30-4-2/h3,5-14,23,26H,1,4,15H2,2H3
InChIKeyGRTXLOYKXHOCPH-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.87
Rot. Bonds6

About 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 45037511) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID45037511
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC(c1c(OCC)ccc3ccccc13)Nc1ccccc1-2
InChIInChI=1S/C25H22N4O2S/c1-3-15-32-25-27-24-22(28-29-25)18-11-7-8-12-19(18)26-23(31-24)21-17-10-6-5-9-16(17)13-14-20(21)30-4-2/h3,5-14,23,26H,1,4,15H2,2H3
InChIKeyGRTXLOYKXHOCPH-UHFFFAOYSA-N
XLogP5.87
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 45037511) is 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)OC(c1c(OCC)ccc3ccccc13)Nc1ccccc1-2.
What is the InChIKey of 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is GRTXLOYKXHOCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-3-15-32-25-27-24-22(28-29-25)18-11-7-8-12-19(18)26-23(31-24)21-17-10-6-5-9-16(17)13-14-20(21)30-4-2/h3,5-14,23,26H,1,4,15H2,2H3.
What are the key properties of 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 442.54 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 45037511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).