(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile

C24H21N3O4S — CID 29055752

IUPAC(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCCCN2C(=O)c3ccccc3C2=O)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C24H21N3O4S/c1-14-20(15(2)28)21(19-9-5-11-31-19)18(13-25)22(26-14)32-12-6-10-27-23(29)16-7-3-4-8-17(16)24(27)30/h3-5,7-9,11,21,26H,6,10,12H2,1-2H3/t21-/m0/s1
InChIKeyWIKUOWNZPFBPLA-NRFANRHFSA-N
MW447.52 g/mol
LogP3.98
Rot. Bonds7

About (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 29055752) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID29055752
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCCCN2C(=O)c3ccccc3C2=O)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C24H21N3O4S/c1-14-20(15(2)28)21(19-9-5-11-31-19)18(13-25)22(26-14)32-12-6-10-27-23(29)16-7-3-4-8-17(16)24(27)30/h3-5,7-9,11,21,26H,6,10,12H2,1-2H3/t21-/m0/s1
InChIKeyWIKUOWNZPFBPLA-NRFANRHFSA-N
XLogP3.98
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51411301
(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-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
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
ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
(4R)-5-acetyl-2-butylsulfanyl-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 27745167
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-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398632
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
2-methoxyethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 3841151
6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 29055752) is (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCCCN2C(=O)c3ccccc3C2=O)=C(C#N)[C@H]1c1ccco1.
What is the InChIKey of (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is WIKUOWNZPFBPLA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-14-20(15(2)28)21(19-9-5-11-31-19)18(13-25)22(26-14)32-12-6-10-27-23(29)16-7-3-4-8-17(16)24(27)30/h3-5,7-9,11,21,26H,6,10,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 447.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 29055752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).