methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate

C22H16N4O3S — CID 135980955

IUPACmethyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N)c1ccccc1
InChIInChI=1S/C22H16N4O3S/c1-29-22(28)19(14-5-3-2-4-6-14)30-21-17(12-24)18(16(11-23)20(25)26-21)13-7-9-15(27)10-8-13/h2-10,19,27H,1H3,(H2,25,26)
InChIKeyUNWKAKRSDTWRRP-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate

methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate (PubChem CID 135980955) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
PubChem CID135980955
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N)c1ccccc1
InChIInChI=1S/C22H16N4O3S/c1-29-22(28)19(14-5-3-2-4-6-14)30-21-17(12-24)18(16(11-23)20(25)26-21)13-7-9-15(27)10-8-13/h2-10,19,27H,1H3,(H2,25,26)
InChIKeyUNWKAKRSDTWRRP-UHFFFAOYSA-N
XLogP3.79
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate with MolForge

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270242
2-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 58739814
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270249
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-benzyl-2-phenylacetamide
CID 58739847
2-amino-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58739611
2-amino-4-(4-chlorophenyl)-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739468
2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173159
methyl 2-[[6-amino-3,5-dicyano-4-(4-prop-2-enoxyphenyl)-2-pyridinyl]sulfanyl]propanoate
CID 58739929
2-amino-4-(4-nitrosophenyl)-6-(2-oxo-1-phenylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 142055117
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269805
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate?
The IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate (CID 135980955) is methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate is COC(=O)C(Sc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N)c1ccccc1.
What is the InChIKey of methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate?
The InChIKey is UNWKAKRSDTWRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c1-29-22(28)19(14-5-3-2-4-6-14)30-21-17(12-24)18(16(11-23)20(25)26-21)13-7-9-15(27)10-8-13/h2-10,19,27H,1H3,(H2,25,26).
What are the key properties of methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate?
methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate has a molecular weight of 416.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 135980955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).