1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one

C19H18N4O2S2 — CID 6414402

IUPAC1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one
SMILESCCSc1nnc2c(n1)OC(c1ccsc1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C19H18N4O2S2/c1-3-15(24)23-14-8-6-5-7-13(14)16-17(20-19(22-21-16)27-4-2)25-18(23)12-9-10-26-11-12/h5-11,18H,3-4H2,1-2H3
InChIKeyVFVFLTGGLVCBEU-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.55
Rot. Bonds4

About 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one

1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one (PubChem CID 6414402) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one
PubChem CID6414402
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one
SMILESCCSc1nnc2c(n1)OC(c1ccsc1)N(C(=O)CC)c1ccccc1-2
InChIInChI=1S/C19H18N4O2S2/c1-3-15(24)23-14-8-6-5-7-13(14)16-17(20-19(22-21-16)27-4-2)25-18(23)12-9-10-26-11-12/h5-11,18H,3-4H2,1-2H3
InChIKeyVFVFLTGGLVCBEU-UHFFFAOYSA-N
XLogP4.55
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one with MolForge

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Related Compounds

1-[(6S)-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868467
1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322584
1-[(6S)-3-ethylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402222
1-[6-(2,6-dichlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6412237
1-[(6S)-3-ethylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868455
1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
CID 22332134
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402312
1-[3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6415429
1-[(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045632
1-[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402224
1-[(6S)-6-(4-methoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868612

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one?
The IUPAC name of 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one (CID 6414402) is 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one.
What is the SMILES notation for 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one?
The canonical SMILES for 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one is CCSc1nnc2c(n1)OC(c1ccsc1)N(C(=O)CC)c1ccccc1-2.
What is the InChIKey of 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one?
The InChIKey is VFVFLTGGLVCBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-3-15(24)23-14-8-6-5-7-13(14)16-17(20-19(22-21-16)27-4-2)25-18(23)12-9-10-26-11-12/h5-11,18H,3-4H2,1-2H3.
What are the key properties of 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one?
1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)propan-1-one is sourced from PubChem (CID 6414402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).