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

C21H23N3O4S — CID 3236609

IUPACbutyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C21H23N3O4S/c1-3-5-10-28-18(25)13-29-21-16(12-23)19(15(11-22)20(26)24-21)14-8-6-7-9-17(14)27-4-2/h6-9,15,19H,3-5,10,13H2,1-2H3,(H,24,26)
InChIKeyQMEVGXAGIMYKNC-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.25
Rot. Bonds9

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

butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (PubChem CID 3236609) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
PubChem CID3236609
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Namebutyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1
InChIInChI=1S/C21H23N3O4S/c1-3-5-10-28-18(25)13-29-21-16(12-23)19(15(11-22)20(26)24-21)14-8-6-7-9-17(14)27-4-2/h6-9,15,19H,3-5,10,13H2,1-2H3,(H,24,26)
InChIKeyQMEVGXAGIMYKNC-UHFFFAOYSA-N
XLogP3.25
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate (CID 3236609) is butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is CCCCOC(=O)CSC1=C(C#N)C(c2ccccc2OCC)C(C#N)C(=O)N1.
What is the InChIKey of butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
The InChIKey is QMEVGXAGIMYKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-5-10-28-18(25)13-29-21-16(12-23)19(15(11-22)20(26)24-21)14-8-6-7-9-17(14)27-4-2/h6-9,15,19H,3-5,10,13H2,1-2H3,(H,24,26).
What are the key properties of butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate?
butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate has a molecular weight of 413.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[3,5-dicyano-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3236609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).