methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate

C24H25N3O5S — CID 3239758

IUPACmethyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C24H25N3O5S/c1-31-23(30)18-7-8-19-20(15-18)25-24(33-16-21(28)17-5-3-2-4-6-17)27(22(19)29)10-9-26-11-13-32-14-12-26/h2-8,15H,9-14,16H2,1H3
InChIKeyNDSLUZVTUDQZBJ-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.49
Rot. Bonds8

About methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate

methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate (PubChem CID 3239758) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate
PubChem CID3239758
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Namemethyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)c3ccccc3)nc2c1
InChIInChI=1S/C24H25N3O5S/c1-31-23(30)18-7-8-19-20(15-18)25-24(33-16-21(28)17-5-3-2-4-6-17)27(22(19)29)10-9-26-11-13-32-14-12-26/h2-8,15H,9-14,16H2,1H3
InChIKeyNDSLUZVTUDQZBJ-UHFFFAOYSA-N
XLogP2.49
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate (CID 3239758) is methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)c3ccccc3)nc2c1.
What is the InChIKey of methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate?
The InChIKey is NDSLUZVTUDQZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-31-23(30)18-7-8-19-20(15-18)25-24(33-16-21(28)17-5-3-2-4-6-17)27(22(19)29)10-9-26-11-13-32-14-12-26/h2-8,15H,9-14,16H2,1H3.
What are the key properties of methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate?
methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-morpholin-4-ylethyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxylate is sourced from PubChem (CID 3239758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).