4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile

C15H15N3O3S — CID 166951566

IUPAC4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSc2cnc(OC)c(OC)n2)ccc1C#N
InChIInChI=1S/C15H15N3O3S/c1-19-12-6-10(4-5-11(12)7-16)9-22-13-8-17-14(20-2)15(18-13)21-3/h4-6,8H,9H2,1-3H3
InChIKeyOIMVNYDPGDDNHO-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.67
Rot. Bonds6

About 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile

4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 166951566) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID166951566
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSc2cnc(OC)c(OC)n2)ccc1C#N
InChIInChI=1S/C15H15N3O3S/c1-19-12-6-10(4-5-11(12)7-16)9-22-13-8-17-14(20-2)15(18-13)21-3/h4-6,8H,9H2,1-3H3
InChIKeyOIMVNYDPGDDNHO-UHFFFAOYSA-N
XLogP2.67
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 166951840
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine
CID 166951573
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
2-methoxy-4-(pyridin-3-yloxymethyl)benzonitrile
CID 106794520
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
CID 106791672
2-methoxy-4-[[(6-methoxy-3-pyridinyl)amino]methyl]benzonitrile
CID 106786755

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile (CID 166951566) is 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile is COc1cc(CSc2cnc(OC)c(OC)n2)ccc1C#N.
What is the InChIKey of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is OIMVNYDPGDDNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-19-12-6-10(4-5-11(12)7-16)9-22-13-8-17-14(20-2)15(18-13)21-3/h4-6,8H,9H2,1-3H3.
What are the key properties of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile?
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 317.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 166951566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).