5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile

C27H19N5OS2 — CID 22019036

IUPAC5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(O)c3)n2)c(-c2cccc(-c3ccncc3)c2)c1C#N
InChIInChI=1S/C27H19N5OS2/c1-34-26-22(16-28)24(19-5-2-4-18(14-19)17-8-11-29-12-9-17)25(35-26)23-10-13-30-27(32-23)31-20-6-3-7-21(33)15-20/h2-15,33H,1H3,(H,30,31,32)
InChIKeyTVIGMLXMMWODFM-UHFFFAOYSA-N
MW493.62 g/mol
LogP6.98
Rot. Bonds6

About 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile

5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile (PubChem CID 22019036) has the molecular formula C27H19N5OS2 and a molecular weight of 493.62 g/mol. Its IUPAC name is 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile
PubChem CID22019036
Molecular FormulaC27H19N5OS2
Molecular Weight493.62 g/mol
Exact Mass493.10
IUPAC Name5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(O)c3)n2)c(-c2cccc(-c3ccncc3)c2)c1C#N
InChIInChI=1S/C27H19N5OS2/c1-34-26-22(16-28)24(19-5-2-4-18(14-19)17-8-11-29-12-9-17)25(35-26)23-10-13-30-27(32-23)31-20-6-3-7-21(33)15-20/h2-15,33H,1H3,(H,30,31,32)
InChIKeyTVIGMLXMMWODFM-UHFFFAOYSA-N
XLogP6.98
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile?
The IUPAC name of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile (CID 22019036) is 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(O)c3)n2)c(-c2cccc(-c3ccncc3)c2)c1C#N.
What is the InChIKey of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile?
The InChIKey is TVIGMLXMMWODFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5OS2/c1-34-26-22(16-28)24(19-5-2-4-18(14-19)17-8-11-29-12-9-17)25(35-26)23-10-13-30-27(32-23)31-20-6-3-7-21(33)15-20/h2-15,33H,1H3,(H,30,31,32).
What are the key properties of 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile?
5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile has a molecular weight of 493.62 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxyanilino)pyrimidin-4-yl]-2-methylsulfanyl-4-(3-pyridin-4-ylphenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 22019036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).