2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C22H25FN2O3S — CID 7738228

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1F
InChIInChI=1S/C22H25FN2O3S/c1-15(2)28-12-6-11-25-21(26)17-7-4-5-8-19(17)24-22(25)29-14-16-9-10-20(27-3)18(23)13-16/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3
InChIKeySJELBNLZMCEJOC-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.65
Rot. Bonds9

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 7738228) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID7738228
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCOc1ccc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1F
InChIInChI=1S/C22H25FN2O3S/c1-15(2)28-12-6-11-25-21(26)17-7-4-5-8-19(17)24-22(25)29-14-16-9-10-20(27-3)18(23)13-16/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3
InChIKeySJELBNLZMCEJOC-UHFFFAOYSA-N
XLogP4.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 8606369
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
N-[1-(2-methoxyphenyl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 55366079
2-[(2Z)-2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 8984155
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
N-[(3-methoxyphenyl)methyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16510470
7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
CID 8537404
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 46667718
N-methyl-3-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylpropane-1-sulfonamide
CID 56529141

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 7738228) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is COc1ccc(CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is SJELBNLZMCEJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-15(2)28-12-6-11-25-21(26)17-7-4-5-8-19(17)24-22(25)29-14-16-9-10-20(27-3)18(23)13-16/h4-5,7-10,13,15H,6,11-12,14H2,1-3H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 416.52 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 7738228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).