3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide

C28H23N3OS — CID 23917257

IUPAC3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C28H23N3OS/c1-20-9-8-14-23(17-20)30-27(32)15-16-33-28-25(19-29)24(21-10-4-2-5-11-21)18-26(31-28)22-12-6-3-7-13-22/h2-14,17-18H,15-16H2,1H3,(H,30,32)
InChIKeyJAACIJHWVYXYDP-UHFFFAOYSA-N
MW449.58 g/mol
LogP6.72
Rot. Bonds7

About 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide

3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 23917257) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID23917257
Molecular FormulaC28H23N3OS
Molecular Weight449.58 g/mol
Exact Mass449.16
IUPAC Name3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C28H23N3OS/c1-20-9-8-14-23(17-20)30-27(32)15-16-33-28-25(19-29)24(21-10-4-2-5-11-21)18-26(31-28)22-12-6-3-7-13-22/h2-14,17-18H,15-16H2,1H3,(H,30,32)
InChIKeyJAACIJHWVYXYDP-UHFFFAOYSA-N
XLogP6.72
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide (CID 23917257) is 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is JAACIJHWVYXYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3OS/c1-20-9-8-14-23(17-20)30-27(32)15-16-33-28-25(19-29)24(21-10-4-2-5-11-21)18-26(31-28)22-12-6-3-7-13-22/h2-14,17-18H,15-16H2,1H3,(H,30,32).
What are the key properties of 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide?
3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 449.58 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 23917257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).