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

C22H19FN2O2S2 — CID 2862236

IUPAC5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1sccc1C
InChIInChI=1S/C22H19FN2O2S2/c1-12-8-9-28-21(12)20-17(10-24)22(25-13(2)19(20)14(3)26)29-11-18(27)15-4-6-16(23)7-5-15/h4-9,20,25H,11H2,1-3H3
InChIKeyNXGXSNQTRZHRIP-UHFFFAOYSA-N
MW426.54 g/mol
LogP5.10
Rot. Bonds6

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

5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862236) has the molecular formula C22H19FN2O2S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862236
Molecular FormulaC22H19FN2O2S2
Molecular Weight426.54 g/mol
Exact Mass426.09
IUPAC Name5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(F)cc2)=C(C#N)C1c1sccc1C
InChIInChI=1S/C22H19FN2O2S2/c1-12-8-9-28-21(12)20-17(10-24)22(25-13(2)19(20)14(3)26)29-11-18(27)15-4-6-16(23)7-5-15/h4-9,20,25H,11H2,1-3H3
InChIKeyNXGXSNQTRZHRIP-UHFFFAOYSA-N
XLogP5.10
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile (CID 2862236) is 5-acetyl-2-[2-(4-fluorophenyl)-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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(4-fluorophenyl)-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(F)cc2)=C(C#N)C1c1sccc1C.
What is the InChIKey of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is NXGXSNQTRZHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S2/c1-12-8-9-28-21(12)20-17(10-24)22(25-13(2)19(20)14(3)26)29-11-18(27)15-4-6-16(23)7-5-15/h4-9,20,25H,11H2,1-3H3.
What are the key properties of 5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 426.54 g/mol, XLogP of 5.10, 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-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).