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

C26H24N4O3S — CID 6415414

IUPAC3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC
InChIInChI=1S/C26H24N4O3S/c1-3-32-21-14-13-18(15-22(21)31-2)24-27-20-12-8-7-11-19(20)23-25(33-24)28-26(30-29-23)34-16-17-9-5-4-6-10-17/h4-15,24,27H,3,16H2,1-2H3
InChIKeyDTRGRMUYHVBCMD-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.74
Rot. Bonds7

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

3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6415414) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6415414
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC
InChIInChI=1S/C26H24N4O3S/c1-3-32-21-14-13-18(15-22(21)31-2)24-27-20-12-8-7-11-19(20)23-25(33-24)28-26(30-29-23)34-16-17-9-5-4-6-10-17/h4-15,24,27H,3,16H2,1-2H3
InChIKeyDTRGRMUYHVBCMD-UHFFFAOYSA-N
XLogP5.74
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6415414) is 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCOc1ccc(C2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC.
What is the InChIKey of 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is DTRGRMUYHVBCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-3-32-21-14-13-18(15-22(21)31-2)24-27-20-12-8-7-11-19(20)23-25(33-24)28-26(30-29-23)34-16-17-9-5-4-6-10-17/h4-15,24,27H,3,16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 472.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6415414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).