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

C23H18N4O4S — CID 6615674

IUPAC2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1
InChIInChI=1S/C23H18N4O4S/c1-2-31-15-6-3-13(4-7-15)21-16(10-24)22(26)27-23(17(21)11-25)32-12-20(30)14-5-8-18(28)19(29)9-14/h3-9,28-29H,2,12H2,1H3,(H2,26,27)
InChIKeyBOBPYBNIWXUQPL-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.86
Rot. Bonds7

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

2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 6615674) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID6615674
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(O)c(O)c3)c2C#N)cc1
InChIInChI=1S/C23H18N4O4S/c1-2-31-15-6-3-13(4-7-15)21-16(10-24)22(26)27-23(17(21)11-25)32-12-20(30)14-5-8-18(28)19(29)9-14/h3-9,28-29H,2,12H2,1H3,(H2,26,27)
InChIKeyBOBPYBNIWXUQPL-UHFFFAOYSA-N
XLogP3.86
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.86
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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Related Compounds

2-Amino-4-(furan-2-yl)-6-[[3-(hydroxymethyl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 155554464
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-yl)-6-methylpyridine-3-carbonitrile
CID 1121572
2-Amino-6-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 3130954
rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-N-methylbenzenecarboxamide
CID 56592092
rac-3-[1-({6-Amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]pyridin-2-yl}sulfanyl)ethyl]-benzenecarboxamide
CID 66631434
2-Amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-[4-(phenoxymethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 137637060
Methyl 3-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]benzoate
CID 145965011
3-[[6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]benzamide
CID 145974358
2-Amino-4-(4-hydroxyphenyl)-6-{[2-oxo-2-(2-oxo-2H-chromen-3-yl)ethyl]thio}-3,5-pyridinedicarbonitrile
CID 1879039
2-Amino-6-((2-(4-fluorophenyl)-2-oxoethyl)thio)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 4414643
2-Amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-phenylmethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 1806245
2-Amino-4-(3-chlorophenyl)-6-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}pyridine-3,5-dicarbonitrile
CID 3130938

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 6615674) is 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile is CCOc1ccc(-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-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is BOBPYBNIWXUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-2-31-15-6-3-13(4-7-15)21-16(10-24)22(26)27-23(17(21)11-25)32-12-20(30)14-5-8-18(28)19(29)9-14/h3-9,28-29H,2,12H2,1H3,(H2,26,27).
What are the key properties of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 446.49 g/mol, XLogP of 3.86, 7 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-ethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 6615674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).