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

C18H16N4O3S — CID 6403713

IUPAC1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H16N4O3S/c1-3-26-18-19-16-15(20-21-18)12-7-4-5-8-13(12)22(11(2)23)17(25-16)14-9-6-10-24-14/h4-10,17H,3H2,1-2H3/t17-/m0/s1
InChIKeyXJAHXJVYOIWDBW-KRWDZBQOSA-N
MW368.42 g/mol
LogP3.69
Rot. Bonds3

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

1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6403713) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6403713
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C18H16N4O3S/c1-3-26-18-19-16-15(20-21-18)12-7-4-5-8-13(12)22(11(2)23)17(25-16)14-9-6-10-24-14/h4-10,17H,3H2,1-2H3/t17-/m0/s1
InChIKeyXJAHXJVYOIWDBW-KRWDZBQOSA-N
XLogP3.69
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.69
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-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6403713) is 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-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-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is XJAHXJVYOIWDBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-3-26-18-19-16-15(20-21-18)12-7-4-5-8-13(12)22(11(2)23)17(25-16)14-9-6-10-24-14/h4-10,17H,3H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-ethylsulfanyl-6-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 368.42 g/mol, XLogP of 3.69, 3 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-(furan-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6403713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).