5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile

C20H18N2O2S — CID 3832327

IUPAC5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCc2ccccc2)=C(C#N)C1c1ccoc1
InChIInChI=1S/C20H18N2O2S/c1-13-18(14(2)23)19(16-8-9-24-11-16)17(10-21)20(22-13)25-12-15-6-4-3-5-7-15/h3-9,11,19,22H,12H2,1-2H3
InChIKeyJVQMUEFVAXMDBD-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.50
Rot. Bonds5

About 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile

5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 3832327) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID3832327
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCc2ccccc2)=C(C#N)C1c1ccoc1
InChIInChI=1S/C20H18N2O2S/c1-13-18(14(2)23)19(16-8-9-24-11-16)17(10-21)20(22-13)25-12-15-6-4-3-5-7-15/h3-9,11,19,22H,12H2,1-2H3
InChIKeyJVQMUEFVAXMDBD-UHFFFAOYSA-N
XLogP4.50
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 3832327) is 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCc2ccccc2)=C(C#N)C1c1ccoc1.
What is the InChIKey of 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is JVQMUEFVAXMDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-13-18(14(2)23)19(16-8-9-24-11-16)17(10-21)20(22-13)25-12-15-6-4-3-5-7-15/h3-9,11,19,22H,12H2,1-2H3.
What are the key properties of 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 350.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-benzylsulfanyl-4-(furan-3-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 3832327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).