2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one

C23H28N3O3S+ — CID 7868909

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
SMILESCOc1cccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C23H27N3O3S/c1-28-19-7-4-6-18(16-19)17-30-23-24-21-9-3-2-8-20(21)22(27)26(23)11-5-10-25-12-14-29-15-13-25/h2-4,6-9,16H,5,10-15,17H2,1H3/p+1
InChIKeyXYJHSXOTFFSXAN-UHFFFAOYSA-O
MW426.56 g/mol
LogP2.00
Rot. Bonds8

About 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one

2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one (PubChem CID 7868909) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
PubChem CID7868909
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
SMILESCOc1cccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C23H27N3O3S/c1-28-19-7-4-6-18(16-19)17-30-23-24-21-9-3-2-8-20(21)22(27)26(23)11-5-10-25-12-14-29-15-13-25/h2-4,6-9,16H,5,10-15,17H2,1H3/p+1
InChIKeyXYJHSXOTFFSXAN-UHFFFAOYSA-O
XLogP2.00
TPSA57.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one with MolForge

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Related Compounds

3-[[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7868885
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 7875247
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[(2,6-difluorophenyl)methylsulfanyl]-3-(2-morpholin-4-ium-4-ylethyl)quinazolin-4-one
CID 4524974
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
N-(3-acetylphenyl)-2-[3-(3-morpholin-4-ium-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2117328
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one
CID 2487272
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2114434
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5055398

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one (CID 7868909) is 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one is COc1cccc(CSc2nc3ccccc3c(=O)n2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
The InChIKey is XYJHSXOTFFSXAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-28-19-7-4-6-18(16-19)17-30-23-24-21-9-3-2-8-20(21)22(27)26(23)11-5-10-25-12-14-29-15-13-25/h2-4,6-9,16H,5,10-15,17H2,1H3/p+1.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one?
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one has a molecular weight of 426.56 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 7868909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).