(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H22N4OS2 — CID 6405815

IUPAC(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2
InChIInChI=1S/C20H22N4OS2/c1-2-3-4-7-11-27-20-22-19-17(23-24-20)15-8-5-6-9-16(15)21-18(25-19)14-10-12-26-13-14/h5-6,8-10,12-13,18,21H,2-4,7,11H2,1H3/t18-/m1/s1
InChIKeyZJDJTDXCRBZYQG-GOSISDBHSA-N
MW398.56 g/mol
LogP5.78
Rot. Bonds7

About (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405815) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6405815
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2
InChIInChI=1S/C20H22N4OS2/c1-2-3-4-7-11-27-20-22-19-17(23-24-20)15-8-5-6-9-16(15)21-18(25-19)14-10-12-26-13-14/h5-6,8-10,12-13,18,21H,2-4,7,11H2,1H3/t18-/m1/s1
InChIKeyZJDJTDXCRBZYQG-GOSISDBHSA-N
XLogP5.78
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6R)-3-butylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7027116
(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6923842
(6S)-3-hexylsulfanyl-6-(4-methylsulfanylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405814
2,6-diiodo-4-[(6S)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 99651723
(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6567604
4-(3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzene-1,2-diol
CID 45037682
N,N-diethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405984
N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405990
4-[(6R)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
CID 6405894
4-[(6S)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
CID 98159295
3-hexylsulfanyl-6-methyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411347
4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
CID 41221752

Frequently Asked Questions

What is the IUPAC name of (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405815) is (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2.
What is the InChIKey of (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is ZJDJTDXCRBZYQG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-2-3-4-7-11-27-20-22-19-17(23-24-20)15-8-5-6-9-16(15)21-18(25-19)14-10-12-26-13-14/h5-6,8-10,12-13,18,21H,2-4,7,11H2,1H3/t18-/m1/s1.
What are the key properties of (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 398.56 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).