5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile

C17H13N5O2S — CID 18171826

IUPAC5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCn2nnc3ccccc3c2=O)nc1C
InChIInChI=1S/C17H13N5O2S/c1-10-14(11(2)23)7-12(8-18)16(19-10)25-9-22-17(24)13-5-3-4-6-15(13)20-21-22/h3-7H,9H2,1-2H3
InChIKeySEJOYVFZWQWWMA-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.32
Rot. Bonds4

About 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile

5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 18171826) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID18171826
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCn2nnc3ccccc3c2=O)nc1C
InChIInChI=1S/C17H13N5O2S/c1-10-14(11(2)23)7-12(8-18)16(19-10)25-9-22-17(24)13-5-3-4-6-15(13)20-21-22/h3-7H,9H2,1-2H3
InChIKeySEJOYVFZWQWWMA-UHFFFAOYSA-N
XLogP2.32
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-acetyl-2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 18171760
5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
CID 912275
ethyl 6-[[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methylsulfanyl]-5-cyano-2-methylpyridine-3-carboxylate
CID 16571611
3-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43250412
5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 18203396
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 18201845
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 18171782
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-benzyl-N-[(1S)-1-cyclopropylethyl]acetamide
CID 37170171

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 18171826) is 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCn2nnc3ccccc3c2=O)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is SEJOYVFZWQWWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-10-14(11(2)23)7-12(8-18)16(19-10)25-9-22-17(24)13-5-3-4-6-15(13)20-21-22/h3-7H,9H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 351.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18171826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).