4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile

C18H16N4O3S — CID 58670234

IUPAC4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCCNc1nc(SCCO)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H16N4O3S/c1-2-21-17-12(8-19)16(13(9-20)18(22-17)26-6-5-23)11-3-4-14-15(7-11)25-10-24-14/h3-4,7,23H,2,5-6,10H2,1H3,(H,21,22)
InChIKeySUYXKWINBYDZGX-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.74
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile

4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 58670234) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID58670234
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCCNc1nc(SCCO)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C18H16N4O3S/c1-2-21-17-12(8-19)16(13(9-20)18(22-17)26-6-5-23)11-3-4-14-15(7-11)25-10-24-14/h3-4,7,23H,2,5-6,10H2,1H3,(H,21,22)
InChIKeySUYXKWINBYDZGX-UHFFFAOYSA-N
XLogP2.74
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[3,5-dicyano-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)-4-pyridinyl]phenyl]acetamide
CID 58670186
4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile
CID 58670215
2-amino-4-[3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540306
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
CID 12968630
2-(ethylamino)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709629
4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine
CID 159408433
4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
CID 10201616
2-amino-4-(4-bromophenyl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622154
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2-morpholin-4-ylethylamino)pyrimidine-5-carbonitrile
CID 18507421

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 58670234) is 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile is CCNc1nc(SCCO)c(C#N)c(-c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is SUYXKWINBYDZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-2-21-17-12(8-19)16(13(9-20)18(22-17)26-6-5-23)11-3-4-14-15(7-11)25-10-24-14/h3-4,7,23H,2,5-6,10H2,1H3,(H,21,22).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 368.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58670234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).