2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one

C18H14ClFN2OS — CID 7029201

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1C1CC1
InChIInChI=1S/C18H14ClFN2OS/c19-14-5-3-6-15(20)13(14)10-24-18-21-16-7-2-1-4-12(16)17(23)22(18)11-8-9-11/h1-7,11H,8-10H2
InChIKeyQTTIUHHAZYQPKW-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.82
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one (PubChem CID 7029201) has the molecular formula C18H14ClFN2OS and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one
PubChem CID7029201
Molecular FormulaC18H14ClFN2OS
Molecular Weight360.84 g/mol
Exact Mass360.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1C1CC1
InChIInChI=1S/C18H14ClFN2OS/c19-14-5-3-6-15(20)13(14)10-24-18-21-16-7-2-1-4-12(16)17(23)22(18)11-8-9-11/h1-7,11H,8-10H2
InChIKeyQTTIUHHAZYQPKW-UHFFFAOYSA-N
XLogP4.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one (CID 7029201) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one is O=c1c2ccccc2nc(SCc2c(F)cccc2Cl)n1C1CC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one?
The InChIKey is QTTIUHHAZYQPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS/c19-14-5-3-6-15(20)13(14)10-24-18-21-16-7-2-1-4-12(16)17(23)22(18)11-8-9-11/h1-7,11H,8-10H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one has a molecular weight of 360.84 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopropylquinazolin-4-one is sourced from PubChem (CID 7029201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).