2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide

C20H21N5O3S — CID 58739506

IUPAC2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(O)c2)c1C#N
InChIInChI=1S/C20H21N5O3S/c1-4-25(5-2)17(27)11-29-20-14(10-22)18(13(9-21)19(23)24-20)12-6-7-16(28-3)15(26)8-12/h6-8,26H,4-5,11H2,1-3H3,(H2,23,24)
InChIKeyMOXXVPASIOROGT-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.75
Rot. Bonds7

About 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide

2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide (PubChem CID 58739506) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
PubChem CID58739506
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(O)c2)c1C#N
InChIInChI=1S/C20H21N5O3S/c1-4-25(5-2)17(27)11-29-20-14(10-22)18(13(9-21)19(23)24-20)12-6-7-16(28-3)15(26)8-12/h6-8,26H,4-5,11H2,1-3H3,(H2,23,24)
InChIKeyMOXXVPASIOROGT-UHFFFAOYSA-N
XLogP2.75
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide with MolForge

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Related Compounds

methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
CID 23007633
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
CID 135981007
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3142260
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2213614

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide (CID 58739506) is 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(O)c2)c1C#N.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is MOXXVPASIOROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-4-25(5-2)17(27)11-29-20-14(10-22)18(13(9-21)19(23)24-20)12-6-7-16(28-3)15(26)8-12/h6-8,26H,4-5,11H2,1-3H3,(H2,23,24).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide?
2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 411.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 58739506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).