5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C18H23FN2O3S — CID 138696861

IUPAC5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCC(C)COc1cc(F)c2c(=O)[nH]c(CSC3CCOCC3)nc2c1
InChIInChI=1S/C18H23FN2O3S/c1-11(2)9-24-12-7-14(19)17-15(8-12)20-16(21-18(17)22)10-25-13-3-5-23-6-4-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,20,21,22)
InChIKeyTWFUYKKIMNGDAO-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.51
Rot. Bonds6

About 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696861) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696861
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCC(C)COc1cc(F)c2c(=O)[nH]c(CSC3CCOCC3)nc2c1
InChIInChI=1S/C18H23FN2O3S/c1-11(2)9-24-12-7-14(19)17-15(8-12)20-16(21-18(17)22)10-25-13-3-5-23-6-4-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,20,21,22)
InChIKeyTWFUYKKIMNGDAO-UHFFFAOYSA-N
XLogP3.51
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696861) is 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is CC(C)COc1cc(F)c2c(=O)[nH]c(CSC3CCOCC3)nc2c1.
What is the InChIKey of 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is TWFUYKKIMNGDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-11(2)9-24-12-7-14(19)17-15(8-12)20-16(21-18(17)22)10-25-13-3-5-23-6-4-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 366.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).