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

C21H17N4O4S- — CID 6405847

IUPAC2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2
InChIInChI=1S/C21H18N4O4S/c1-2-11-30-21-23-20-18(24-25-21)15-5-3-4-6-16(15)22-19(29-20)13-7-9-14(10-8-13)28-12-17(26)27/h2-10,19,22H,1,11-12H2,(H,26,27)/p-1/t19-/m0/s1
InChIKeyGDKFPKHRDITRTP-IBGZPJMESA-M
MW421.46 g/mol
LogP2.45
Rot. Bonds7

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

2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (PubChem CID 6405847) has the molecular formula C21H17N4O4S- and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
PubChem CID6405847
Molecular FormulaC21H17N4O4S-
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2
InChIInChI=1S/C21H18N4O4S/c1-2-11-30-21-23-20-18(24-25-21)15-5-3-4-6-16(15)22-19(29-20)13-7-9-14(10-8-13)28-12-17(26)27/h2-10,19,22H,1,11-12H2,(H,26,27)/p-1/t19-/m0/s1
InChIKeyGDKFPKHRDITRTP-IBGZPJMESA-M
XLogP2.45
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6989971
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
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
(6R)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405857
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410278
(6S)-6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408050
2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7744781
2-bromo-6-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 2896234
(6S)-6-(1,3-benzodioxol-5-yl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408500
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-[2-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6981665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
The IUPAC name of 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate (CID 6405847) is 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)[O-])cc1)Nc1ccccc1-2.
What is the InChIKey of 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
The InChIKey is GDKFPKHRDITRTP-IBGZPJMESA-M. The full InChI is InChI=1S/C21H18N4O4S/c1-2-11-30-21-23-20-18(24-25-21)15-5-3-4-6-16(15)22-19(29-20)13-7-9-14(10-8-13)28-12-17(26)27/h2-10,19,22H,1,11-12H2,(H,26,27)/p-1/t19-/m0/s1.
What are the key properties of 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate?
2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate has a molecular weight of 421.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate is sourced from PubChem (CID 6405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).