(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C18H20N2O3S — CID 935608

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(C)CCSC1=C(C#N)[C@@H](c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-11(2)5-6-24-18-14(9-19)13(8-17(21)20-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13H,5-6,8,10H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyYLGFSJLXFGFGJF-CYBMUJFWSA-N
MW344.44 g/mol
LogP3.53
Rot. Bonds5

About (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 935608) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID935608
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCC(C)CCSC1=C(C#N)[C@@H](c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C18H20N2O3S/c1-11(2)5-6-24-18-14(9-19)13(8-17(21)20-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13H,5-6,8,10H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyYLGFSJLXFGFGJF-CYBMUJFWSA-N
XLogP3.53
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3269479
(4S)-4-(1,3-benzodioxol-5-yl)-6-(2-methylprop-2-enylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 720447
2-[[(4S)-4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1387690
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740695
(4S)-6-ethylsulfanyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 746221
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 988702
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
propan-2-yl 2-[[(4S)-5-cyano-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 1108654
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 935608) is (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CC(C)CCSC1=C(C#N)[C@@H](c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is YLGFSJLXFGFGJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-11(2)5-6-24-18-14(9-19)13(8-17(21)20-18)12-3-4-15-16(7-12)23-10-22-15/h3-4,7,11,13H,5-6,8,10H2,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 935608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).