ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate

C20H14N2O6S — CID 3545331

IUPACethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c1=O
InChIInChI=1S/C20H14N2O6S/c1-2-27-19(25)14-8-12(9-21)18(22-17(14)24)29-10-15(23)13-7-11-5-3-4-6-16(11)28-20(13)26/h3-8H,2,10H2,1H3,(H,22,24)
InChIKeyKGCHJUNLDQERCG-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.50
Rot. Bonds6

About ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate

ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate (PubChem CID 3545331) has the molecular formula C20H14N2O6S and a molecular weight of 410.41 g/mol. Its IUPAC name is ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate
PubChem CID3545331
Molecular FormulaC20H14N2O6S
Molecular Weight410.41 g/mol
Exact Mass410.06
IUPAC Nameethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c1=O
InChIInChI=1S/C20H14N2O6S/c1-2-27-19(25)14-8-12(9-21)18(22-17(14)24)29-10-15(23)13-7-11-5-3-4-6-16(11)28-20(13)26/h3-8H,2,10H2,1H3,(H,22,24)
InChIKeyKGCHJUNLDQERCG-UHFFFAOYSA-N
XLogP2.50
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate (CID 3545331) is ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c1=O.
What is the InChIKey of ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate?
The InChIKey is KGCHJUNLDQERCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6S/c1-2-27-19(25)14-8-12(9-21)18(22-17(14)24)29-10-15(23)13-7-11-5-3-4-6-16(11)28-20(13)26/h3-8H,2,10H2,1H3,(H,22,24).
What are the key properties of ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate?
ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 3545331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).