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

C22H18Cl2N2O2S2 — CID 2862228

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

5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862228) has the molecular formula C22H18Cl2N2O2S2 and a molecular weight of 477.44 g/mol. Its IUPAC name is 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
• PubChem CID: 2862228
• Molecular Formula: C22H18Cl2N2O2S2
• Molecular Weight: 477.44 g/mol
• Exact Mass: 476.02
• IUPAC Name: 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
• SMILES: CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1sccc1C
• InChI: InChI=1S/C22H18Cl2N2O2S2/c1-11-6-7-29-21(11)20-16(9-25)22(26-12(2)19(20)13(3)27)30-10-18(28)15-5-4-14(23)8-17(15)24/h4-8,20,26H,10H2,1-3H3
• InChIKey: CNLRFWKYTAVWTJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (CID 2862228) is 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.

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

The canonical SMILES for 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2Cl)=C(C#N)C1c1sccc1C.

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

The InChIKey is CNLRFWKYTAVWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S2/c1-11-6-7-29-21(11)20-16(9-25)22(26-12(2)19(20)13(3)27)30-10-18(28)15-5-4-14(23)8-17(15)24/h4-8,20,26H,10H2,1-3H3.

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

5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 477.44 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).