2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile

C20H16N4O3S — CID 58739394

IUPAC2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SC3CCOC3=O)c2C#N)cc1
InChIInChI=1S/C20H16N4O3S/c1-2-8-26-13-5-3-12(4-6-13)17-14(10-21)18(23)24-19(15(17)11-22)28-16-7-9-27-20(16)25/h2-6,16H,1,7-9H2,(H2,23,24)
InChIKeyJJEUKRXWKMZXCA-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.05
Rot. Bonds6

About 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739394) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739394
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESC=CCOc1ccc(-c2c(C#N)c(N)nc(SC3CCOC3=O)c2C#N)cc1
InChIInChI=1S/C20H16N4O3S/c1-2-8-26-13-5-3-12(4-6-13)17-14(10-21)18(23)24-19(15(17)11-22)28-16-7-9-27-20(16)25/h2-6,16H,1,7-9H2,(H2,23,24)
InChIKeyJJEUKRXWKMZXCA-UHFFFAOYSA-N
XLogP3.05
TPSA122.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-fluorophenyl)-6-(2-oxooxolan-3-yl)sulfanylpyridine-3,5-dicarbonitrile
CID 58740081
2-amino-6-(2,3-dihydroxypropylsulfanyl)-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739729
6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)pyridine-2-thiolate
CID 58739399
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile
CID 40665148
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 169433958
2-amino-4-(4-hydroxyphenyl)-6-[(1S)-2-oxocyclohexyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2055802
2-amino-6-[(1S)-2-oxocyclohexyl]sulfanyl-4-(4-propan-2-ylphenyl)pyridine-3,5-dicarbonitrile
CID 1282864
2-amino-4-(4-methylphenyl)-6-prop-2-enylsulfanylpyridine-3,5-dicarbonitrile
CID 660824
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-6-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 1230355

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58739394) is 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile is C=CCOc1ccc(-c2c(C#N)c(N)nc(SC3CCOC3=O)c2C#N)cc1.
What is the InChIKey of 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is JJEUKRXWKMZXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-2-8-26-13-5-3-12(4-6-13)17-14(10-21)18(23)24-19(15(17)11-22)28-16-7-9-27-20(16)25/h2-6,16H,1,7-9H2,(H2,23,24).
What are the key properties of 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 392.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).