2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile

C16H14N4O3S — CID 58739840

IUPAC2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCCCO)c(C#N)c1-c1cc(O)cc(O)c1
InChIInChI=1S/C16H14N4O3S/c17-7-12-14(9-4-10(22)6-11(23)5-9)13(8-18)16(20-15(12)19)24-3-1-2-21/h4-6,21-23H,1-3H2,(H2,19,20)
InChIKeyKYJQCXBXOMWBAQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.96
Rot. Bonds5

About 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739840) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID58739840
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCCCO)c(C#N)c1-c1cc(O)cc(O)c1
InChIInChI=1S/C16H14N4O3S/c17-7-12-14(9-4-10(22)6-11(23)5-9)13(8-18)16(20-15(12)19)24-3-1-2-21/h4-6,21-23H,1-3H2,(H2,19,20)
InChIKeyKYJQCXBXOMWBAQ-UHFFFAOYSA-N
XLogP1.96
TPSA147.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile (CID 58739840) is 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCCCO)c(C#N)c1-c1cc(O)cc(O)c1.
What is the InChIKey of 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is KYJQCXBXOMWBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-7-12-14(9-4-10(22)6-11(23)5-9)13(8-18)16(20-15(12)19)24-3-1-2-21/h4-6,21-23H,1-3H2,(H2,19,20).
What are the key properties of 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 342.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,5-dihydroxyphenyl)-6-(3-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).