2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

C22H16N4O4S — CID 3130947

IUPAC2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1
InChIInChI=1S/C22H16N4O4S/c1-30-14-5-2-12(3-6-14)20-15(9-23)21(25)26-22(16(20)10-24)31-11-19(29)13-4-7-17(27)18(28)8-13/h2-8,27-28H,11H2,1H3,(H2,25,26)
InChIKeyJIXBRUVNAHKTBT-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.47
Rot. Bonds6

About 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 3130947) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID3130947
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC Name2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1
InChIInChI=1S/C22H16N4O4S/c1-30-14-5-2-12(3-6-14)20-15(9-23)21(25)26-22(16(20)10-24)31-11-19(29)13-4-7-17(27)18(28)8-13/h2-8,27-28H,11H2,1H3,(H2,25,26)
InChIKeyJIXBRUVNAHKTBT-UHFFFAOYSA-N
XLogP3.47
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 3130947) is 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is JIXBRUVNAHKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c1-30-14-5-2-12(3-6-14)20-15(9-23)21(25)26-22(16(20)10-24)31-11-19(29)13-4-7-17(27)18(28)8-13/h2-8,27-28H,11H2,1H3,(H2,25,26).
What are the key properties of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 432.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3130947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).