(6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C16H14N4OS2 — CID 6400976

IUPAC(6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](c1cccs1)Nc1ccc(C)cc1-2
InChIInChI=1S/C16H14N4OS2/c1-9-5-6-11-10(8-9)13-15(18-16(22-2)20-19-13)21-14(17-11)12-4-3-7-23-12/h3-8,14,17H,1-2H3/t14-/m1/s1
InChIKeyCOPUKMWLSLPLQC-CQSZACIVSA-N
MW342.45 g/mol
LogP4.13
Rot. Bonds2

About (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6400976) has the molecular formula C16H14N4OS2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6400976
Molecular FormulaC16H14N4OS2
Molecular Weight342.45 g/mol
Exact Mass342.06
IUPAC Name(6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@H](c1cccs1)Nc1ccc(C)cc1-2
InChIInChI=1S/C16H14N4OS2/c1-9-5-6-11-10(8-9)13-15(18-16(22-2)20-19-13)21-14(17-11)12-4-3-7-23-12/h3-8,14,17H,1-2H3/t14-/m1/s1
InChIKeyCOPUKMWLSLPLQC-CQSZACIVSA-N
XLogP4.13
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6400976) is (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@H](c1cccs1)Nc1ccc(C)cc1-2.
What is the InChIKey of (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is COPUKMWLSLPLQC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H14N4OS2/c1-9-5-6-11-10(8-9)13-15(18-16(22-2)20-19-13)21-14(17-11)12-4-3-7-23-12/h3-8,14,17H,1-2H3/t14-/m1/s1.
What are the key properties of (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-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 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-methyl-3-methylsulfanyl-6-thiophen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6400976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).