1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one

C27H25NOS — CID 23328511

IUPAC1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one
SMILESCC(C)c1cccc(Sc2cccc(-c3cn(C)cc(-c4ccccc4)c3=O)c2)c1
InChIInChI=1S/C27H25NOS/c1-19(2)21-11-7-13-23(15-21)30-24-14-8-12-22(16-24)26-18-28(3)17-25(27(26)29)20-9-5-4-6-10-20/h4-19H,1-3H3
InChIKeyZBTWHTOBJUXHBS-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.99
Rot. Bonds5

About 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one

1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one (PubChem CID 23328511) has the molecular formula C27H25NOS and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one.

Molecular Properties

Compound Name1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one
PubChem CID23328511
Molecular FormulaC27H25NOS
Molecular Weight411.57 g/mol
Exact Mass411.17
IUPAC Name1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one
SMILESCC(C)c1cccc(Sc2cccc(-c3cn(C)cc(-c4ccccc4)c3=O)c2)c1
InChIInChI=1S/C27H25NOS/c1-19(2)21-11-7-13-23(15-21)30-24-14-8-12-22(16-24)26-18-28(3)17-25(27(26)29)20-9-5-4-6-10-20/h4-19H,1-3H3
InChIKeyZBTWHTOBJUXHBS-UHFFFAOYSA-N
XLogP6.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one?
The IUPAC name of 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one (CID 23328511) is 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one.
What is the SMILES notation for 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one?
The canonical SMILES for 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one is CC(C)c1cccc(Sc2cccc(-c3cn(C)cc(-c4ccccc4)c3=O)c2)c1.
What is the InChIKey of 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one?
The InChIKey is ZBTWHTOBJUXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NOS/c1-19(2)21-11-7-13-23(15-21)30-24-14-8-12-22(16-24)26-18-28(3)17-25(27(26)29)20-9-5-4-6-10-20/h4-19H,1-3H3.
What are the key properties of 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one?
1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one has a molecular weight of 411.57 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-5-[3-(3-propan-2-ylphenyl)sulfanylphenyl]pyridin-4-one is sourced from PubChem (CID 23328511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).