2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one

C13H13FN2OS — CID 131704140

IUPAC2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one
SMILESCn1c(SCC2CC2)nc2cccc(F)c2c1=O
InChIInChI=1S/C13H13FN2OS/c1-16-12(17)11-9(14)3-2-4-10(11)15-13(16)18-7-8-5-6-8/h2-4,8H,5-7H2,1H3
InChIKeyIJTMDDRZLUIKRJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.57
Rot. Bonds3

About 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one

2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one (PubChem CID 131704140) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one
PubChem CID131704140
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one
SMILESCn1c(SCC2CC2)nc2cccc(F)c2c1=O
InChIInChI=1S/C13H13FN2OS/c1-16-12(17)11-9(14)3-2-4-10(11)15-13(16)18-7-8-5-6-8/h2-4,8H,5-7H2,1H3
InChIKeyIJTMDDRZLUIKRJ-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one (CID 131704140) is 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one is Cn1c(SCC2CC2)nc2cccc(F)c2c1=O.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one?
The InChIKey is IJTMDDRZLUIKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-16-12(17)11-9(14)3-2-4-10(11)15-13(16)18-7-8-5-6-8/h2-4,8H,5-7H2,1H3.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one?
2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one has a molecular weight of 264.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-5-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 131704140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).