1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C20H17ClN4O2S2 — CID 92869306

IUPAC1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Cl)ccc3N2C(C)=O)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-11(26)25-16-9-6-13(21)10-15(16)17-18(22-20(29-3)24-23-17)27-19(25)12-4-7-14(28-2)8-5-12/h4-10,19H,1-3H3/t19-/m0/s1
InChIKeyXSUGVRNYGGMGFF-IBGZPJMESA-N
MW444.97 g/mol
LogP5.08
Rot. Bonds3

About 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 92869306) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID92869306
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCSc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Cl)ccc3N2C(C)=O)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-11(26)25-16-9-6-13(21)10-15(16)17-18(22-20(29-3)24-23-17)27-19(25)12-4-7-14(28-2)8-5-12/h4-10,19H,1-3H3/t19-/m0/s1
InChIKeyXSUGVRNYGGMGFF-IBGZPJMESA-N
XLogP5.08
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Related Compounds

1-[(6S)-10-chloro-6-(4-methylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869316
1-[(6R)-10-chloro-6-[4-(dimethylamino)phenyl]-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402348
1-[(6R)-6-(1,3-benzodioxol-5-yl)-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6403598
1-[(6R)-10-chloro-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92869218
1-[(6R)-10-chloro-6-(2-fluorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6402366
1-[(6R)-6-(4-bromophenyl)-10-fluoro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869132
1-[(6S)-6-(3-chlorophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6407991
4-(10-chloro-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322965
4-(7-butanoyl-10-chloro-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzonitrile
CID 46322978
1-[10-chloro-3-methylsulfanyl-6-(2-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 46323003
1-[(6S)-6-(4-chlorophenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7045634
1-[(6R)-3-ethylsulfanyl-10-fluoro-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 92869096

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 92869306) is 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CSc1ccc([C@@H]2Oc3nc(SC)nnc3-c3cc(Cl)ccc3N2C(C)=O)cc1.
What is the InChIKey of 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is XSUGVRNYGGMGFF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-11(26)25-16-9-6-13(21)10-15(16)17-18(22-20(29-3)24-23-17)27-19(25)12-4-7-14(28-2)8-5-12/h4-10,19H,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 444.97 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-10-chloro-3-methylsulfanyl-6-(4-methylsulfanylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 92869306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).