methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate

C20H18N4O3S — CID 58739929

IUPACmethyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)OC)c2C#N)cc1
InChIInChI=1S/C20H18N4O3S/c1-4-9-27-14-7-5-13(6-8-14)17-15(10-21)18(23)24-19(16(17)11-22)28-12(2)20(25)26-3/h4-8,12H,1,9H2,2-3H3,(H2,23,24)
InChIKeyMTCNJXYKZUAUEO-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.29
Rot. Bonds7

About methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate

methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 58739929) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID58739929
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Namemethyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)OC)c2C#N)cc1
InChIInChI=1S/C20H18N4O3S/c1-4-9-27-14-7-5-13(6-8-14)17-15(10-21)18(23)24-19(16(17)11-22)28-12(2)20(25)26-3/h4-8,12H,1,9H2,2-3H3,(H2,23,24)
InChIKeyMTCNJXYKZUAUEO-UHFFFAOYSA-N
XLogP3.29
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739729
6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate
CID 58739399
methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
CID 135980955
2-[[6-amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739394
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-amino-4-(4-methoxyphenyl)-5-(2-methylpropyl)-6-prop-2-enoxypyridine-3-carbonitrile
CID 25180166
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23970597
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 169151836
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate (CID 58739929) is methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate is C=CCOc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)OC)c2C#N)cc1.
What is the InChIKey of methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is MTCNJXYKZUAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-4-9-27-14-7-5-13(6-8-14)17-15(10-21)18(23)24-19(16(17)11-22)28-12(2)20(25)26-3/h4-8,12H,1,9H2,2-3H3,(H2,23,24).
What are the key properties of methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate?
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 394.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 58739929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).