1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H22N4O4S — CID 46322603

IUPAC1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H22N4O4S/c1-5-31-22-23-20-18(24-25-22)14-9-6-7-11-16(14)26(13(2)27)21(30-20)15-10-8-12-17(28-3)19(15)29-4/h6-12,21H,5H2,1-4H3
InChIKeyLWCSUKRCKDWJBL-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.11
Rot. Bonds5

About 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322603) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322603
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H22N4O4S/c1-5-31-22-23-20-18(24-25-22)14-9-6-7-11-16(14)26(13(2)27)21(30-20)15-10-8-12-17(28-3)19(15)29-4/h6-12,21H,5H2,1-4H3
InChIKeyLWCSUKRCKDWJBL-UHFFFAOYSA-N
XLogP4.11
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(6S)-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 26366498
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322610
1-[(6S)-6-(3-ethoxy-2-methoxyphenyl)-3-hexylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6406608
1-[(6R)-3-ethylsulfanyl-6-(4-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6401948
1-[3-butylsulfanyl-6-(2-methoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46322564
[2-[(6R)-7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-bromo-6-methoxyphenyl] acetate
CID 40736640
1-[6-(2-methoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6412279
1-[(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92868716
1-[(6R)-6-(3-bromo-4-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403665
[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402143
1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322603) is 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1cccc(OC)c1OC)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is LWCSUKRCKDWJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-31-22-23-20-18(24-25-22)14-9-6-7-11-16(14)26(13(2)27)21(30-20)15-10-8-12-17(28-3)19(15)29-4/h6-12,21H,5H2,1-4H3.
What are the key properties of 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dimethoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).