4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one

C19H21N3O5S — CID 71451862

IUPAC4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)o3)ccc12
InChIInChI=1S/C19H21N3O5S/c1-13-10-18(23)26-16-11-14(2-3-15(13)16)25-12-17-20-21-19(27-17)28-9-6-22-4-7-24-8-5-22/h2-3,10-11H,4-9,12H2,1H3
InChIKeyAXDRUSRNKPDFCN-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.49
Rot. Bonds7

About 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one

4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one (PubChem CID 71451862) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
PubChem CID71451862
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)o3)ccc12
InChIInChI=1S/C19H21N3O5S/c1-13-10-18(23)26-16-11-14(2-3-15(13)16)25-12-17-20-21-19(27-17)28-9-6-22-4-7-24-8-5-22/h2-3,10-11H,4-9,12H2,1H3
InChIKeyAXDRUSRNKPDFCN-UHFFFAOYSA-N
XLogP2.49
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one (CID 71451862) is 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCc3nnc(SCCN4CCOCC4)o3)ccc12.
What is the InChIKey of 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
The InChIKey is AXDRUSRNKPDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13-10-18(23)26-16-11-14(2-3-15(13)16)25-12-17-20-21-19(27-17)28-9-6-22-4-7-24-8-5-22/h2-3,10-11H,4-9,12H2,1H3.
What are the key properties of 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one?
4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one has a molecular weight of 403.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 71451862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).