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

C24H20N2O2S — CID 51411301

IUPAC(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C24H20N2O2S/c1-15-22(16(2)27)23(21-11-6-12-28-21)20(13-25)24(26-15)29-14-18-9-5-8-17-7-3-4-10-19(17)18/h3-12,23,26H,14H2,1-2H3/t23-/m1/s1
InChIKeyJKIMHFDUQLHSGD-HSZRJFAPSA-N
MW400.50 g/mol
LogP5.65
Rot. Bonds5

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

(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 51411301) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID51411301
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)[C@@H]1c1ccco1
InChIInChI=1S/C24H20N2O2S/c1-15-22(16(2)27)23(21-11-6-12-28-21)20(13-25)24(26-15)29-14-18-9-5-8-17-7-3-4-10-19(17)18/h3-12,23,26H,14H2,1-2H3/t23-/m1/s1
InChIKeyJKIMHFDUQLHSGD-HSZRJFAPSA-N
XLogP5.65
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-acetyl-2-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1357736
(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 29055752
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51459628
5-acetyl-4-(furan-2-yl)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 13009474
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517
5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23741273
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-6-methylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 1142232
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23804722
ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 6561163

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile (CID 51411301) is (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)[C@@H]1c1ccco1.
What is the InChIKey of (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is JKIMHFDUQLHSGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-15-22(16(2)27)23(21-11-6-12-28-21)20(13-25)24(26-15)29-14-18-9-5-8-17-7-3-4-10-19(17)18/h3-12,23,26H,14H2,1-2H3/t23-/m1/s1.
What are the key properties of (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 400.50 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 51411301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).