2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile

C19H18N4O3S — CID 58739729

IUPAC2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(O)CO)c2C#N)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-7-26-14-5-3-12(4-6-14)17-15(8-20)18(22)23-19(16(17)9-21)27-11-13(25)10-24/h2-6,13,24-25H,1,7,10-11H2,(H2,22,23)
InChIKeyYUBFPOLQTAMLNM-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.08
Rot. Bonds8

About 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739729) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739729
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(O)CO)c2C#N)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-7-26-14-5-3-12(4-6-14)17-15(8-20)18(22)23-19(16(17)9-21)27-11-13(25)10-24/h2-6,13,24-25H,1,7,10-11H2,(H2,22,23)
InChIKeyYUBFPOLQTAMLNM-UHFFFAOYSA-N
XLogP2.08
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-chlorophenyl)-6-(2,3-dihydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739870
4-[2-amino-3,5-dicyano-6-(2,3-dihydroxypropylsulfanyl)-4-pyridinyl]benzamide
CID 58740085
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate
CID 58739399
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(3-hydroxy-4,5-dimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740106
2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739394
2-amino-6-(2-cyanoethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151815
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739701
2-amino-4-(4-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
CID 660824
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58739729) is 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile is C=CCOc1ccc(-c2c(C#N)c(N)nc(SCC(O)CO)c2C#N)cc1.
What is the InChIKey of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is YUBFPOLQTAMLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-7-26-14-5-3-12(4-6-14)17-15(8-20)18(22)23-19(16(17)9-21)27-11-13(25)10-24/h2-6,13,24-25H,1,7,10-11H2,(H2,22,23).
What are the key properties of 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).