3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one

C19H16F2N2O3S — CID 7503607

IUPAC3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
SMILESCC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F2N2O3S/c1-12(24)10-11-27-19-22-16-5-3-2-4-15(16)17(25)23(19)13-6-8-14(9-7-13)26-18(20)21/h2-9,18H,10-11H2,1H3
InChIKeyYHHKGTRXMCBKNQ-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.06
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one

3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one (PubChem CID 7503607) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
PubChem CID7503607
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one
SMILESCC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F2N2O3S/c1-12(24)10-11-27-19-22-16-5-3-2-4-15(16)17(25)23(19)13-6-8-14(9-7-13)26-18(20)21/h2-9,18H,10-11H2,1H3
InChIKeyYHHKGTRXMCBKNQ-UHFFFAOYSA-N
XLogP4.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2607656
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2607673
3-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 2478016
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16503956
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 4815300
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]quinazolin-4-one
CID 3903373
N,N-bis(2-cyanoethyl)-2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42977837
3-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 4982606
2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 7503627
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one (CID 7503607) is 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one is CC(=O)CCSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one?
The InChIKey is YHHKGTRXMCBKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-12(24)10-11-27-19-22-16-5-3-2-4-15(16)17(25)23(19)13-6-8-14(9-7-13)26-18(20)21/h2-9,18H,10-11H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one?
3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one has a molecular weight of 390.41 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-2-(3-oxobutylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 7503607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).