[6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester

C16H12N4O3S — CID 1830648

IUPACmethyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=C(C=C2)O)C#N
InChIInChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-2-4-10(21)5-3-9/h2-5,21H,8H2,1H3,(H2,19,20)
InChIKeyXYKMQJNWTDLWSQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.50
Rot. Bonds5

About [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester

[6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester (PubChem CID 1830648) has the molecular formula C16H12N4O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name[6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester
PubChem CID1830648
Molecular FormulaC16H12N4O3S
Molecular Weight340.40 g/mol
Exact Mass340.06
IUPAC Namemethyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=C(C=C2)O)C#N
InChIInChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-2-4-10(21)5-3-9/h2-5,21H,8H2,1H3,(H2,19,20)
InChIKeyXYKMQJNWTDLWSQ-UHFFFAOYSA-N
XLogP2.50
TPSA158.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity546

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester?
The IUPAC name of [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester (CID 1830648) is methyl 2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester?
The canonical SMILES for [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester is COC(=O)CSC1=C(C(=C(C(=N1)N)C#N)C2=CC=C(C=C2)O)C#N.
What is the InChIKey of [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester?
The InChIKey is XYKMQJNWTDLWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-2-4-10(21)5-3-9/h2-5,21H,8H2,1H3,(H2,19,20).
What are the key properties of [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester?
[6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester has a molecular weight of 340.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-Amino-3,5-dicyano-4-(4-hydroxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid methyl ester is sourced from PubChem (CID 1830648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).