6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one

C15H18F2N2O2S — CID 54037001

IUPAC6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one
SMILESCCCOc1nc2ccc(SC(F)F)cc2c(=O)n1CCC
InChIInChI=1S/C15H18F2N2O2S/c1-3-7-19-13(20)11-9-10(22-14(16)17)5-6-12(11)18-15(19)21-8-4-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyLJQVXDKEYYMSAL-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.91
Rot. Bonds7

About 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one

6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one (PubChem CID 54037001) has the molecular formula C15H18F2N2O2S and a molecular weight of 328.38 g/mol. Its IUPAC name is 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one.

Molecular Properties

Compound Name6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one
PubChem CID54037001
Molecular FormulaC15H18F2N2O2S
Molecular Weight328.38 g/mol
Exact Mass328.11
IUPAC Name6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one
SMILESCCCOc1nc2ccc(SC(F)F)cc2c(=O)n1CCC
InChIInChI=1S/C15H18F2N2O2S/c1-3-7-19-13(20)11-9-10(22-14(16)17)5-6-12(11)18-15(19)21-8-4-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyLJQVXDKEYYMSAL-UHFFFAOYSA-N
XLogP3.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one?
The IUPAC name of 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one (CID 54037001) is 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one.
What is the SMILES notation for 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one?
The canonical SMILES for 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one is CCCOc1nc2ccc(SC(F)F)cc2c(=O)n1CCC.
What is the InChIKey of 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one?
The InChIKey is LJQVXDKEYYMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2S/c1-3-7-19-13(20)11-9-10(22-14(16)17)5-6-12(11)18-15(19)21-8-4-2/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one?
6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one has a molecular weight of 328.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethylsulfanyl)-2-propoxy-3-propylquinazolin-4-one is sourced from PubChem (CID 54037001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).