2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid

C21H20N4O5S — CID 22331286

IUPAC2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
SMILESCCOc1cc(C2Nc3ccccc3-c3nnc(SC)nc3O2)ccc1OCC(=O)O
InChIInChI=1S/C21H20N4O5S/c1-3-28-16-10-12(8-9-15(16)29-11-17(26)27)19-22-14-7-5-4-6-13(14)18-20(30-19)23-21(31-2)25-24-18/h4-10,19,22H,3,11H2,1-2H3,(H,26,27)
InChIKeyRWEUXLOFZVERJU-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.63
Rot. Bonds7

About 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid

2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid (PubChem CID 22331286) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
PubChem CID22331286
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
SMILESCCOc1cc(C2Nc3ccccc3-c3nnc(SC)nc3O2)ccc1OCC(=O)O
InChIInChI=1S/C21H20N4O5S/c1-3-28-16-10-12(8-9-15(16)29-11-17(26)27)19-22-14-7-5-4-6-13(14)18-20(30-19)23-21(31-2)25-24-18/h4-10,19,22H,3,11H2,1-2H3,(H,26,27)
InChIKeyRWEUXLOFZVERJU-UHFFFAOYSA-N
XLogP3.63
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6406081
2-bromo-6-ethoxy-4-[(6R)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6401810
2-chloro-6-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6418095
6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 6989972
(6S)-6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403708
2-[2-methoxy-4-[(6S)-3-(2-phenylethyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 155602059
4-[(6R)-3-benzylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenol
CID 41140936
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859
2-[2-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6991498
2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406001
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid (CID 22331286) is 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid is CCOc1cc(C2Nc3ccccc3-c3nnc(SC)nc3O2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?
The InChIKey is RWEUXLOFZVERJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-3-28-16-10-12(8-9-15(16)29-11-17(26)27)19-22-14-7-5-4-6-13(14)18-20(30-19)23-21(31-2)25-24-18/h4-10,19,22H,3,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid?
2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid has a molecular weight of 440.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 22331286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).