2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile

C22H20N4O2S — CID 142173138

IUPAC2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile
SMILESC/C=C(\C=C/CC)Sc1nc(N)c(C#N)c(-c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C22H20N4O2S/c1-3-5-6-15(4-2)29-22-17(13-24)20(16(12-23)21(25)26-22)14-7-8-18-19(11-14)28-10-9-27-18/h4-8,11H,3,9-10H2,1-2H3,(H2,25,26)/b6-5-,15-4+
InChIKeyDJVQZTMMJSJTKA-LFZRQRCSSA-N
MW404.50 g/mol
LogP4.81
Rot. Bonds5

About 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 142173138) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID142173138
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile
SMILESC/C=C(\C=C/CC)Sc1nc(N)c(C#N)c(-c2ccc3c(c2)OCCO3)c1C#N
InChIInChI=1S/C22H20N4O2S/c1-3-5-6-15(4-2)29-22-17(13-24)20(16(12-23)21(25)26-22)14-7-8-18-19(11-14)28-10-9-27-18/h4-8,11H,3,9-10H2,1-2H3,(H2,25,26)/b6-5-,15-4+
InChIKeyDJVQZTMMJSJTKA-LFZRQRCSSA-N
XLogP4.81
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540299
methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate
CID 24796796
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540306
butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
CID 12968630
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-2-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-2-ylmethanamine
CID 161429668
2-amino-4-(2,3-dihydro-1-benzofuran-5-yl)-6-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 23540297
formic acid;methyl 4-[2-amino-3-cyano-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-4-pyridinyl]-1H-pyrazole-5-carboxylate
CID 171329558
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-3-ylmethanamine
CID 161330100
4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58670234
2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 23830332
2-amino-6-(1,3-benzodioxol-5-yl)-4-(1,3-dimethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
CID 56866597

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile (CID 142173138) is 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile is C/C=C(\C=C/CC)Sc1nc(N)c(C#N)c(-c2ccc3c(c2)OCCO3)c1C#N.
What is the InChIKey of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is DJVQZTMMJSJTKA-LFZRQRCSSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-5-6-15(4-2)29-22-17(13-24)20(16(12-23)21(25)26-22)14-7-8-18-19(11-14)28-10-9-27-18/h4-8,11H,3,9-10H2,1-2H3,(H2,25,26)/b6-5-,15-4+.
What are the key properties of 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 404.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(2E,4Z)-hepta-2,4-dien-3-yl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 142173138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).