4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile

C19H11N3O4S2 — CID 8023857

IUPAC4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile
SMILESCSc1c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c(=O)c1C#N
InChIInChI=1S/C19H11N3O4S2/c1-27-16-12(7-20)17(24)22-18(13(16)8-21)28-9-14(23)11-6-10-4-2-3-5-15(10)26-19(11)25/h2-6H,9H2,1H3,(H,22,24)
InChIKeyGIQKFWNRBXDQFU-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.92
Rot. Bonds5

About 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile

4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile (PubChem CID 8023857) has the molecular formula C19H11N3O4S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile
PubChem CID8023857
Molecular FormulaC19H11N3O4S2
Molecular Weight409.45 g/mol
Exact Mass409.02
IUPAC Name4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile
SMILESCSc1c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c(=O)c1C#N
InChIInChI=1S/C19H11N3O4S2/c1-27-16-12(7-20)17(24)22-18(13(16)8-21)28-9-14(23)11-6-10-4-2-3-5-15(10)26-19(11)25/h2-6H,9H2,1H3,(H,22,24)
InChIKeyGIQKFWNRBXDQFU-UHFFFAOYSA-N
XLogP2.92
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile 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 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile (CID 8023857) is 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile is CSc1c(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)[nH]c(=O)c1C#N.
What is the InChIKey of 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is GIQKFWNRBXDQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O4S2/c1-27-16-12(7-20)17(24)22-18(13(16)8-21)28-9-14(23)11-6-10-4-2-3-5-15(10)26-19(11)25/h2-6H,9H2,1H3,(H,22,24).
What are the key properties of 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile?
4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 409.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-oxo-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 8023857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).