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

C21H16Cl2N2O3S — CID 2862213

IUPAC5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H16Cl2N2O3S/c1-11-19(12(2)26)20(18-4-3-7-28-18)14(9-24)21(25-11)29-10-17(27)13-5-6-15(22)16(23)8-13/h3-8,20,25H,10H2,1-2H3
InChIKeyPXVXJVUJKFZWSP-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.49
Rot. Bonds6

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

5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 2862213) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID2862213
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H16Cl2N2O3S/c1-11-19(12(2)26)20(18-4-3-7-28-18)14(9-24)21(25-11)29-10-17(27)13-5-6-15(22)16(23)8-13/h3-8,20,25H,10H2,1-2H3
InChIKeyPXVXJVUJKFZWSP-UHFFFAOYSA-N
XLogP5.49
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.49
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-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 2862213) is 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)C1c1ccco1.
What is the InChIKey of 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is PXVXJVUJKFZWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c1-11-19(12(2)26)20(18-4-3-7-28-18)14(9-24)21(25-11)29-10-17(27)13-5-6-15(22)16(23)8-13/h3-8,20,25H,10H2,1-2H3.
What are the key properties of 5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 447.34 g/mol, XLogP of 5.49, 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-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 2862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).