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

C17H15N3O3S — CID 3269479

IUPAC4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H15N3O3S/c18-5-1-2-6-24-17-13(9-19)12(8-16(21)20-17)11-3-4-14-15(7-11)23-10-22-14/h3-4,7,12H,1-2,6,8,10H2,(H,20,21)
InChIKeyBDJUISHDLMCKIZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.79
Rot. Bonds5

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

4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3269479) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3269479
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C17H15N3O3S/c18-5-1-2-6-24-17-13(9-19)12(8-16(21)20-17)11-3-4-14-15(7-11)23-10-22-14/h3-4,7,12H,1-2,6,8,10H2,(H,20,21)
InChIKeyBDJUISHDLMCKIZ-UHFFFAOYSA-N
XLogP2.79
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(1,3-benzodioxol-5-yl)-6-(3-methylbutylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 935608
(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
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
2-[[(4R)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872541
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740695
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
(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
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3269479) is 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CCCCSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is BDJUISHDLMCKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-5-1-2-6-24-17-13(9-19)12(8-16(21)20-17)11-3-4-14-15(7-11)23-10-22-14/h3-4,7,12H,1-2,6,8,10H2,(H,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-(3-cyanopropylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3269479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).