(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile

C23H19IN2O2S — CID 1357837

About (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1357837) has the molecular formula C23H19IN2O2S and a molecular weight of 514.39 g/mol. Its IUPAC name is (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
• PubChem CID: 1357837
• Molecular Formula: C23H19IN2O2S
• Molecular Weight: 514.39 g/mol
• Exact Mass: 514.02
• IUPAC Name: (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
• SMILES: CC(=O)C1=C(C)NC(SCC(=O)c2ccc(I)cc2)=C(C#N)[C@H]1c1ccccc1
• InChI: InChI=1S/C23H19IN2O2S/c1-14-21(15(2)27)22(17-6-4-3-5-7-17)19(12-25)23(26-14)29-13-20(28)16-8-10-18(24)11-9-16/h3-11,22,26H,13H2,1-2H3/t22-/m1/s1
• InChIKey: NABWYIUEGUTBBG-JOCHJYFZSA-N
• XLogP: 5.19
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?

The IUPAC name of (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile (CID 1357837) is (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile.

What is the SMILES notation for (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?

The canonical SMILES for (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(I)cc2)=C(C#N)[C@H]1c1ccccc1.

What is the InChIKey of (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?

The InChIKey is NABWYIUEGUTBBG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19IN2O2S/c1-14-21(15(2)27)22(17-6-4-3-5-7-17)19(12-25)23(26-14)29-13-20(28)16-8-10-18(24)11-9-16/h3-11,22,26H,13H2,1-2H3/t22-/m1/s1.

What are the key properties of (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile?

(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 514.39 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1357837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).