2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate

C23H23N4O5S- — CID 6406081

IUPAC2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C23H24N4O5S/c1-3-11-33-23-25-22-20(26-27-23)15-7-5-6-8-16(15)24-21(32-22)14-9-10-17(31-13-19(28)29)18(12-14)30-4-2/h5-10,12,21,24H,3-4,11,13H2,1-2H3,(H,28,29)/p-1/t21-/m0/s1
InChIKeyBIPYQHRZDOZMKJ-NRFANRHFSA-M
MW467.53 g/mol
LogP3.07
Rot. Bonds9

About 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate

2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (PubChem CID 6406081) has the molecular formula C23H23N4O5S- and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
PubChem CID6406081
Molecular FormulaC23H23N4O5S-
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C23H24N4O5S/c1-3-11-33-23-25-22-20(26-27-23)15-7-5-6-8-16(15)24-21(32-22)14-9-10-17(31-13-19(28)29)18(12-14)30-4-2/h5-10,12,21,24H,3-4,11,13H2,1-2H3,(H,28,29)/p-1/t21-/m0/s1
InChIKeyBIPYQHRZDOZMKJ-NRFANRHFSA-M
XLogP3.07
TPSA118.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
2-ethoxy-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406001
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6989971
6-(4-methoxy-3-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411477
6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
2-[2-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6981665
4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-chloro-6-ethoxyphenol
CID 2895581
6-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415794
2-ethoxy-6-nitro-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6418386
6-(4-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2859196
2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 6412603
2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate
CID 6406205

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
The IUPAC name of 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) is 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.
What is the SMILES notation for 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
The canonical SMILES for 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is CCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])c(OCC)c1)Nc1ccccc1-2.
What is the InChIKey of 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
The InChIKey is BIPYQHRZDOZMKJ-NRFANRHFSA-M. The full InChI is InChI=1S/C23H24N4O5S/c1-3-11-33-23-25-22-20(26-27-23)15-7-5-6-8-16(15)24-21(32-22)14-9-10-17(31-13-19(28)29)18(12-14)30-4-2/h5-10,12,21,24H,3-4,11,13H2,1-2H3,(H,28,29)/p-1/t21-/m0/s1.
What are the key properties of 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate has a molecular weight of 467.53 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(6S)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is sourced from PubChem (CID 6406081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).