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

C20H18N4O3S — CID 6402800

IUPAC1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H18N4O3S/c1-3-28-20-21-19-18(22-23-20)15-8-4-5-9-16(15)24(13(2)25)17(27-19)11-10-14-7-6-12-26-14/h4-12,17H,3H2,1-2H3/b11-10+/t17-/m0/s1
InChIKeyUIKPVYIZFRUWKN-DVQDXYAYSA-N
MW394.46 g/mol
LogP4.03
Rot. Bonds4

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

1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6402800) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6402800
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H18N4O3S/c1-3-28-20-21-19-18(22-23-20)15-8-4-5-9-16(15)24(13(2)25)17(27-19)11-10-14-7-6-12-26-14/h4-12,17H,3H2,1-2H3/b11-10+/t17-/m0/s1
InChIKeyUIKPVYIZFRUWKN-DVQDXYAYSA-N
XLogP4.03
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6402800) is 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is UIKPVYIZFRUWKN-DVQDXYAYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-28-20-21-19-18(22-23-20)15-8-4-5-9-16(15)24(13(2)25)17(27-19)11-10-14-7-6-12-26-14/h4-12,17H,3H2,1-2H3/b11-10+/t17-/m0/s1.
What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 394.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-ethylsulfanyl-6-[(E)-2-(furan-2-yl)ethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).