2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

C21H13ClN4O3S — CID 3130938

IUPAC2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H13ClN4O3S/c22-13-3-1-2-12(6-13)19-14(8-23)20(25)26-21(15(19)9-24)30-10-18(29)11-4-5-16(27)17(28)7-11/h1-7,27-28H,10H2,(H2,25,26)
InChIKeyFFLWGWDLTAXGDR-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.11
Rot. Bonds5

About 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 3130938) has the molecular formula C21H13ClN4O3S and a molecular weight of 436.88 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID3130938
Molecular FormulaC21H13ClN4O3S
Molecular Weight436.88 g/mol
Exact Mass436.04
IUPAC Name2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H13ClN4O3S/c22-13-3-1-2-12(6-13)19-14(8-23)20(25)26-21(15(19)9-24)30-10-18(29)11-4-5-16(27)17(28)7-11/h1-7,27-28H,10H2,(H2,25,26)
InChIKeyFFLWGWDLTAXGDR-UHFFFAOYSA-N
XLogP4.11
TPSA144.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 3130938) is 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is FFLWGWDLTAXGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O3S/c22-13-3-1-2-12(6-13)19-14(8-23)20(25)26-21(15(19)9-24)30-10-18(29)11-4-5-16(27)17(28)7-11/h1-7,27-28H,10H2,(H2,25,26).
What are the key properties of 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 436.88 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 3130938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).