(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile

C23H22N2O2S2 — CID 1357785

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

(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1357785) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
• PubChem CID: 1357785
• Molecular Formula: C23H22N2O2S2
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.11
• IUPAC Name: (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
• SMILES: CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1sccc1C
• InChI: InChI=1S/C23H22N2O2S2/c1-13-5-7-17(8-6-13)19(27)12-29-23-18(11-24)21(22-14(2)9-10-28-22)20(16(4)26)15(3)25-23/h5-10,21,25H,12H2,1-4H3/t21-/m1/s1
• InChIKey: FYKMWZLEUMVKLX-OAQYLSRUSA-N
• XLogP: 5.27
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (CID 1357785) is (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.

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

The canonical SMILES for (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)[C@H]1c1sccc1C.

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

The InChIKey is FYKMWZLEUMVKLX-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-13-5-7-17(8-6-13)19(27)12-29-23-18(11-24)21(22-14(2)9-10-28-22)20(16(4)26)15(3)25-23/h5-10,21,25H,12H2,1-4H3/t21-/m1/s1.

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

(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 422.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1357785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).