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

C24H17N5O2S2 — CID 137133416

IUPAC2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C24H17N5O2S2/c1-31-18-8-4-15(5-9-18)23-28-16(12-32-23)13-33-24-20(11-26)21(19(10-25)22(27)29-24)14-2-6-17(30)7-3-14/h2-9,12,30H,13H2,1H3,(H2,27,29)
InChIKeyVTIUPGQOSFGARG-UHFFFAOYSA-N
MW471.57 g/mol
LogP5.20
Rot. Bonds6

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

2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 137133416) has the molecular formula C24H17N5O2S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID137133416
Molecular FormulaC24H17N5O2S2
Molecular Weight471.57 g/mol
Exact Mass471.08
IUPAC Name2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C24H17N5O2S2/c1-31-18-8-4-15(5-9-18)23-28-16(12-32-23)13-33-24-20(11-26)21(19(10-25)22(27)29-24)14-2-6-17(30)7-3-14/h2-9,12,30H,13H2,1H3,(H2,27,29)
InChIKeyVTIUPGQOSFGARG-UHFFFAOYSA-N
XLogP5.20
TPSA128.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 137133416) is 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(O)cc4)c3C#N)cs2)cc1.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is VTIUPGQOSFGARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2S2/c1-31-18-8-4-15(5-9-18)23-28-16(12-32-23)13-33-24-20(11-26)21(19(10-25)22(27)29-24)14-2-6-17(30)7-3-14/h2-9,12,30H,13H2,1H3,(H2,27,29).
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 471.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 137133416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).