7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

C22H17N3O4S — CID 658003

IUPAC7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESN#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIInChI=1S/C22H17N3O4S/c23-10-15-19(27)25-20(16(11-24)22(15)7-3-4-8-22)30-12-17(26)14-9-13-5-1-2-6-18(13)29-21(14)28/h1-2,5-6,9,15H,3-4,7-8,12H2,(H,25,27)
InChIKeyHSYQDFBBIQXQIR-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.27
Rot. Bonds4

About 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 658003) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID658003
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESN#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2
InChIInChI=1S/C22H17N3O4S/c23-10-15-19(27)25-20(16(11-24)22(15)7-3-4-8-22)30-12-17(26)14-9-13-5-1-2-6-18(13)29-21(14)28/h1-2,5-6,9,15H,3-4,7-8,12H2,(H,25,27)
InChIKeyHSYQDFBBIQXQIR-UHFFFAOYSA-N
XLogP3.27
TPSA123.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 658003) is 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is N#CC1=C(SCC(=O)c2cc3ccccc3oc2=O)NC(=O)C(C#N)C12CCCC2.
What is the InChIKey of 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is HSYQDFBBIQXQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c23-10-15-19(27)25-20(16(11-24)22(15)7-3-4-8-22)30-12-17(26)14-9-13-5-1-2-6-18(13)29-21(14)28/h1-2,5-6,9,15H,3-4,7-8,12H2,(H,25,27).
What are the key properties of 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 419.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-9-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 658003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).