3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H22N4O2S — CID 6415409

IUPAC3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccccc1C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1
InChIInChI=1S/C25H22N4O2S/c1-2-30-21-15-9-7-13-19(21)23-26-20-14-8-6-12-18(20)22-24(31-23)27-25(29-28-22)32-16-17-10-4-3-5-11-17/h3-15,23,26H,2,16H2,1H3
InChIKeyQSIFUYCUIAFDLQ-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.73
Rot. Bonds6

About 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415409) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6415409
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccccc1C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1
InChIInChI=1S/C25H22N4O2S/c1-2-30-21-15-9-7-13-19(21)23-26-20-14-8-6-12-18(20)22-24(31-23)27-25(29-28-22)32-16-17-10-4-3-5-11-17/h3-15,23,26H,2,16H2,1H3
InChIKeyQSIFUYCUIAFDLQ-UHFFFAOYSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415409) is 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCOc1ccccc1C1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1.
What is the InChIKey of 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QSIFUYCUIAFDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-2-30-21-15-9-7-13-19(21)23-26-20-14-8-6-12-18(20)22-24(31-23)27-25(29-28-22)32-16-17-10-4-3-5-11-17/h3-15,23,26H,2,16H2,1H3.
What are the key properties of 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 442.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(2-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).