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

C16H14N4OS2 — CID 6923842

IUPAC(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2
InChIInChI=1S/C16H14N4OS2/c1-2-23-16-18-15-13(19-20-16)11-5-3-4-6-12(11)17-14(21-15)10-7-8-22-9-10/h3-9,14,17H,2H2,1H3/t14-/m1/s1
InChIKeyYUFPTFHRNMWWQN-CQSZACIVSA-N
MW342.45 g/mol
LogP4.22
Rot. Bonds3

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

(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6923842) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6923842
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2
InChIInChI=1S/C16H14N4OS2/c1-2-23-16-18-15-13(19-20-16)11-5-3-4-6-12(11)17-14(21-15)10-7-8-22-9-10/h3-9,14,17H,2H2,1H3/t14-/m1/s1
InChIKeyYUFPTFHRNMWWQN-CQSZACIVSA-N
XLogP4.22
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-3-ethylsulfanyl-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-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405815
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403854
3-ethylsulfanyl-6-pyridin-1-ium-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411848
(6S)-3-ethylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402896
(6R)-6-anthracen-9-yl-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407694
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 6989972
6-(4-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858962
1-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)naphthalen-2-ol
CID 6414725

Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6923842) is (6R)-3-ethylsulfanyl-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-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@H](c1ccsc1)Nc1ccccc1-2.
What is the InChIKey of (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is YUFPTFHRNMWWQN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-2-23-16-18-15-13(19-20-16)11-5-3-4-6-12(11)17-14(21-15)10-7-8-22-9-10/h3-9,14,17H,2H2,1H3/t14-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 342.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6923842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).