5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile

C22H16N4OS2 — CID 10223663

IUPAC5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(O)c3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C22H16N4OS2/c1-28-21-17(13-23)19(14-6-3-2-4-7-14)20(29-21)18-10-11-24-22(26-18)25-15-8-5-9-16(27)12-15/h2-12,27H,1H3,(H,24,25,26)
InChIKeyPQWSUVLGLDVKLI-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.91
Rot. Bonds5

About 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile

5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile (PubChem CID 10223663) has the molecular formula C22H16N4OS2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
PubChem CID10223663
Molecular FormulaC22H16N4OS2
Molecular Weight416.53 g/mol
Exact Mass416.08
IUPAC Name5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(O)c3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C22H16N4OS2/c1-28-21-17(13-23)19(14-6-3-2-4-7-14)20(29-21)18-10-11-24-22(26-18)25-15-8-5-9-16(27)12-15/h2-12,27H,1H3,(H,24,25,26)
InChIKeyPQWSUVLGLDVKLI-UHFFFAOYSA-N
XLogP5.91
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile (CID 10223663) is 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(O)c3)n2)c(-c2ccccc2)c1C#N.
What is the InChIKey of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The InChIKey is PQWSUVLGLDVKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS2/c1-28-21-17(13-23)19(14-6-3-2-4-7-14)20(29-21)18-10-11-24-22(26-18)25-15-8-5-9-16(27)12-15/h2-12,27H,1H3,(H,24,25,26).
What are the key properties of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 10223663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).