(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C19H20N4OS2 — CID 7046014

IUPAC(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)Nc1ccccc1-2
InChIInChI=1S/C19H20N4OS2/c1-3-4-11-25-19-21-18-16(22-23-19)13-7-5-6-8-14(13)20-17(24-18)15-10-9-12(2)26-15/h5-10,17,20H,3-4,11H2,1-2H3/t17-/m0/s1
InChIKeyQAFIMAUWVQAVHW-KRWDZBQOSA-N
MW384.53 g/mol
LogP5.30
Rot. Bonds5

About (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 7046014) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID7046014
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC Name(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)Nc1ccccc1-2
InChIInChI=1S/C19H20N4OS2/c1-3-4-11-25-19-21-18-16(22-23-19)13-7-5-6-8-14(13)20-17(24-18)15-10-9-12(2)26-15/h5-10,17,20H,3-4,11H2,1-2H3/t17-/m0/s1
InChIKeyQAFIMAUWVQAVHW-KRWDZBQOSA-N
XLogP5.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6418526
6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415147
(6R)-3-butylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408424
(6R)-3-butylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7027116
(6R)-3-butylsulfanyl-6-(2-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408282
(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408398
6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410154
(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26367984
(6S)-6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408342
(6S)-3-butylsulfanyl-6-(4,5-dibromofuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408360
(6R)-3-hexylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405815
1-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]naphthalen-2-ol
CID 40738356

Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 7046014) is (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is QAFIMAUWVQAVHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-3-4-11-25-19-21-18-16(22-23-19)13-7-5-6-8-14(13)20-17(24-18)15-10-9-12(2)26-15/h5-10,17,20H,3-4,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 384.53 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-(5-methylthiophen-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 7046014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).