ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C21H21FN2O6S — CID 3735597

IUPACethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2F)C(C(=O)OCC)C(=O)N1
InChIInChI=1S/C21H21FN2O6S/c1-3-29-16(26)9-12(25)11-31-20-14(10-23)17(13-7-5-6-8-15(13)22)18(19(27)24-20)21(28)30-4-2/h5-8,17-18H,3-4,9,11H2,1-2H3,(H,24,27)
InChIKeyWWMKYRCQEAUKDS-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.21
Rot. Bonds9

About ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3735597) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3735597
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Nameethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2F)C(C(=O)OCC)C(=O)N1
InChIInChI=1S/C21H21FN2O6S/c1-3-29-16(26)9-12(25)11-31-20-14(10-23)17(13-7-5-6-8-15(13)22)18(19(27)24-20)21(28)30-4-2/h5-8,17-18H,3-4,9,11H2,1-2H3,(H,24,27)
InChIKeyWWMKYRCQEAUKDS-UHFFFAOYSA-N
XLogP2.21
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3735597) is ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccccc2F)C(C(=O)OCC)C(=O)N1.
What is the InChIKey of ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is WWMKYRCQEAUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-3-29-16(26)9-12(25)11-31-20-14(10-23)17(13-7-5-6-8-15(13)22)18(19(27)24-20)21(28)30-4-2/h5-8,17-18H,3-4,9,11H2,1-2H3,(H,24,27).
What are the key properties of ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 448.47 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3735597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).