2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one

C20H20F2N2O2S — CID 51365613

IUPAC2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C20H20F2N2O2S/c1-2-26-11-5-10-24-19(25)16-6-3-4-7-18(16)23-20(24)27-13-14-8-9-15(21)12-17(14)22/h3-4,6-9,12H,2,5,10-11,13H2,1H3
InChIKeyDXLILVWXLWYVOO-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.39
Rot. Bonds8

About 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one

2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one (PubChem CID 51365613) has the molecular formula C20H20F2N2O2S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
PubChem CID51365613
Molecular FormulaC20H20F2N2O2S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2ccc(F)cc2F)nc2ccccc2c1=O
InChIInChI=1S/C20H20F2N2O2S/c1-2-26-11-5-10-24-19(25)16-6-3-4-7-18(16)23-20(24)27-13-14-8-9-15(21)12-17(14)22/h3-4,6-9,12H,2,5,10-11,13H2,1H3
InChIKeyDXLILVWXLWYVOO-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 4828131
3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 42243499
6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 25337180
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2089296
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one (CID 51365613) is 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one is CCOCCCn1c(SCc2ccc(F)cc2F)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The InChIKey is DXLILVWXLWYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2S/c1-2-26-11-5-10-24-19(25)16-6-3-4-7-18(16)23-20(24)27-13-14-8-9-15(21)12-17(14)22/h3-4,6-9,12H,2,5,10-11,13H2,1H3.
What are the key properties of 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one?
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one has a molecular weight of 390.46 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one is sourced from PubChem (CID 51365613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).