methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate

C23H16N4O4S — CID 24796796

IUPACmethyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate
SMILESCOC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)c1
InChIInChI=1S/C23H16N4O4S/c1-29-23(28)14-3-2-4-15(9-14)32-22-17(12-25)20(16(11-24)21(26)27-22)13-5-6-18-19(10-13)31-8-7-30-18/h2-6,9-10H,7-8H2,1H3,(H2,26,27)
InChIKeyUEYXSOSIAVPLOT-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.78
Rot. Bonds4

About methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate

methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate (PubChem CID 24796796) has the molecular formula C23H16N4O4S and a molecular weight of 444.47 g/mol. Its IUPAC name is methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate
PubChem CID24796796
Molecular FormulaC23H16N4O4S
Molecular Weight444.47 g/mol
Exact Mass444.09
IUPAC Namemethyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate
SMILESCOC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)c1
InChIInChI=1S/C23H16N4O4S/c1-29-23(28)14-3-2-4-15(9-14)32-22-17(12-25)20(16(11-24)21(26)27-22)13-5-6-18-19(10-13)31-8-7-30-18/h2-6,9-10H,7-8H2,1H3,(H2,26,27)
InChIKeyUEYXSOSIAVPLOT-UHFFFAOYSA-N
XLogP3.78
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[2-amino-6-(3-chlorophenyl)sulfanyl-3,5-dicyano-4-pyridinyl]benzoate
CID 11611503
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-1,4-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
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
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
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-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540299
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2-amino-4-[3-(difluoromethoxy)phenyl]-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 11361402
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
2-amino-4-(4-methylphenyl)-6-(4-methylphenyl)sulfanylpyridine-3,5-dicarbonitrile
CID 102234389
2-amino-4-benzoyl-6-phenylsulfanylpyridine-3,5-dicarbonitrile
CID 154585292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate?
The IUPAC name of methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate (CID 24796796) is methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate.
What is the SMILES notation for methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate?
The canonical SMILES for methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate is COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccc4c(c3)OCCO4)c2C#N)c1.
What is the InChIKey of methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate?
The InChIKey is UEYXSOSIAVPLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S/c1-29-23(28)14-3-2-4-15(9-14)32-22-17(12-25)20(16(11-24)21(26)27-22)13-5-6-18-19(10-13)31-8-7-30-18/h2-6,9-10H,7-8H2,1H3,(H2,26,27).
What are the key properties of methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate?
methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate has a molecular weight of 444.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-amino-3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]sulfanyl]benzoate is sourced from PubChem (CID 24796796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).