4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one

C18H23NO4S — CID 661067

IUPAC4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12
InChIInChI=1S/C18H23NO4S/c1-14-12-18(20)23-17-13-15(2-3-16(14)17)22-9-11-24-10-6-19-4-7-21-8-5-19/h2-3,12-13H,4-11H2,1H3
InChIKeyORIMNNAZBXAPLP-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.55
Rot. Bonds7

About 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one

4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one (PubChem CID 661067) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one
PubChem CID661067
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12
InChIInChI=1S/C18H23NO4S/c1-14-12-18(20)23-17-13-15(2-3-16(14)17)22-9-11-24-10-6-19-4-7-21-8-5-19/h2-3,12-13H,4-11H2,1H3
InChIKeyORIMNNAZBXAPLP-UHFFFAOYSA-N
XLogP2.55
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one (CID 661067) is 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one is Cc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12.
What is the InChIKey of 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one?
The InChIKey is ORIMNNAZBXAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-14-12-18(20)23-17-13-15(2-3-16(14)17)22-9-11-24-10-6-19-4-7-21-8-5-19/h2-3,12-13H,4-11H2,1H3.
What are the key properties of 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one?
4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one has a molecular weight of 349.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-(2-morpholin-4-ylethylsulfanyl)ethoxy]chromen-2-one is sourced from PubChem (CID 661067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).