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

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

ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 2841396) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	2841396
Molecular Formula	C19H19ClN2O5S
Molecular Weight	422.89 g/mol
Exact Mass	422.07
IUPAC Name	ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)OCC)C(=O)N1
InChI	InChI=1S/C19H19ClN2O5S/c1-3-26-14(23)10-28-18-12(9-21)15(11-7-5-6-8-13(11)20)16(17(24)22-18)19(25)27-4-2/h5-8,15-16H,3-4,10H2,1-2H3,(H,22,24)
InChIKey	IHNADNXWVBEOFC-UHFFFAOYSA-N
XLogP	2.76
TPSA	105.49 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.89
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 2841396) is ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)OCC)C(=O)N1.

What is the InChIKey of ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is IHNADNXWVBEOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-3-26-14(23)10-28-18-12(9-21)15(11-7-5-6-8-13(11)20)16(17(24)22-18)19(25)27-4-2/h5-8,15-16H,3-4,10H2,1-2H3,(H,22,24).

What are the key properties of ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 422.89 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 2841396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).