2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile

C23H15N5OS2 — CID 137133421

IUPAC2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C23H15N5OS2/c24-10-18-20(14-6-8-17(29)9-7-14)19(11-25)23(28-21(18)26)31-13-16-12-30-22(27-16)15-4-2-1-3-5-15/h1-9,12,29H,13H2,(H2,26,28)
InChIKeyWQEVMKOFOHSHSK-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.20
Rot. Bonds5

About 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 137133421) has the molecular formula C23H15N5OS2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID137133421
Molecular FormulaC23H15N5OS2
Molecular Weight441.54 g/mol
Exact Mass441.07
IUPAC Name2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C23H15N5OS2/c24-10-18-20(14-6-8-17(29)9-7-14)19(11-25)23(28-21(18)26)31-13-16-12-30-22(27-16)15-4-2-1-3-5-15/h1-9,12,29H,13H2,(H2,26,28)
InChIKeyWQEVMKOFOHSHSK-UHFFFAOYSA-N
XLogP5.20
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 137133421) is 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)c(C#N)c1-c1ccc(O)cc1.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is WQEVMKOFOHSHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5OS2/c24-10-18-20(14-6-8-17(29)9-7-14)19(11-25)23(28-21(18)26)31-13-16-12-30-22(27-16)15-4-2-1-3-5-15/h1-9,12,29H,13H2,(H2,26,28).
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 441.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 137133421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).