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

C21H14N4O4S — CID 3130954

IUPAC2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C21H14N4O4S/c22-8-14-19(11-1-4-13(26)5-2-11)15(9-23)21(25-20(14)24)30-10-18(29)12-3-6-16(27)17(28)7-12/h1-7,26-28H,10H2,(H2,24,25)
InChIKeyYBZQMVDFRWVFTH-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.17
Rot. Bonds5

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

2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 3130954) has the molecular formula C21H14N4O4S and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID3130954
Molecular FormulaC21H14N4O4S
Molecular Weight418.43 g/mol
Exact Mass418.07
IUPAC Name2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C21H14N4O4S/c22-8-14-19(11-1-4-13(26)5-2-11)15(9-23)21(25-20(14)24)30-10-18(29)12-3-6-16(27)17(28)7-12/h1-7,26-28H,10H2,(H2,24,25)
InChIKeyYBZQMVDFRWVFTH-UHFFFAOYSA-N
XLogP3.17
TPSA164.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.17
H-Bond Donors ≤ 54
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-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile (CID 3130954) is 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1ccc(O)cc1.
What is the InChIKey of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is YBZQMVDFRWVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4S/c22-8-14-19(11-1-4-13(26)5-2-11)15(9-23)21(25-20(14)24)30-10-18(29)12-3-6-16(27)17(28)7-12/h1-7,26-28H,10H2,(H2,24,25).
What are the key properties of 2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 418.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 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-hydroxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3130954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).