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

C22H24N2O7S — CID 3801411

IUPACmethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccc(OCC)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C22H24N2O7S/c1-4-30-15-8-6-13(7-9-15)18-16(11-23)21(24-20(27)19(18)22(28)29-3)32-12-14(25)10-17(26)31-5-2/h6-9,18-19H,4-5,10,12H2,1-3H3,(H,24,27)
InChIKeyNTBOQDSWDUIDSZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.08
Rot. Bonds10

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

methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 3801411) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID3801411
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Namemethyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccc(OCC)cc2)C(C(=O)OC)C(=O)N1
InChIInChI=1S/C22H24N2O7S/c1-4-30-15-8-6-13(7-9-15)18-16(11-23)21(24-20(27)19(18)22(28)29-3)32-12-14(25)10-17(26)31-5-2/h6-9,18-19H,4-5,10,12H2,1-3H3,(H,24,27)
InChIKeyNTBOQDSWDUIDSZ-UHFFFAOYSA-N
XLogP2.08
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 3801411) is methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CC(=O)CSC1=C(C#N)C(c2ccc(OCC)cc2)C(C(=O)OC)C(=O)N1.
What is the InChIKey of methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is NTBOQDSWDUIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-4-30-15-8-6-13(7-9-15)18-16(11-23)21(24-20(27)19(18)22(28)29-3)32-12-14(25)10-17(26)31-5-2/h6-9,18-19H,4-5,10,12H2,1-3H3,(H,24,27).
What are the key properties of methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).