butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

C19H20N2O5S — CID 659977

IUPACbutyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C19H20N2O5S/c1-2-3-6-24-18(23)10-27-19-14(9-20)13(8-17(22)21-19)12-4-5-15-16(7-12)26-11-25-15/h4-5,7,13H,2-3,6,8,10-11H2,1H3,(H,21,22)
InChIKeyPWGCYZQOYHYJEN-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.83
Rot. Bonds7

About butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate

butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 659977) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID659977
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namebutyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1
InChIInChI=1S/C19H20N2O5S/c1-2-3-6-24-18(23)10-27-19-14(9-20)13(8-17(22)21-19)12-4-5-15-16(7-12)26-11-25-15/h4-5,7,13H,2-3,6,8,10-11H2,1H3,(H,21,22)
InChIKeyPWGCYZQOYHYJEN-UHFFFAOYSA-N
XLogP2.83
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 659977) is butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCCCOC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)CC(=O)N1.
What is the InChIKey of butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is PWGCYZQOYHYJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-2-3-6-24-18(23)10-27-19-14(9-20)13(8-17(22)21-19)12-4-5-15-16(7-12)26-11-25-15/h4-5,7,13H,2-3,6,8,10-11H2,1H3,(H,21,22).
What are the key properties of butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 388.45 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-(1,3-benzodioxol-5-yl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 659977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).