3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

C16H11F4N3OS — CID 53366632

IUPAC3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESNn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(F)ccc2c1=O
InChIInChI=1S/C16H11F4N3OS/c17-11-4-5-12-13(7-11)22-15(23(21)14(12)24)25-8-9-2-1-3-10(6-9)16(18,19)20/h1-7H,8,21H2
InChIKeyMIKJNTWQLHLTIA-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.56
Rot. Bonds3

About 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 53366632) has the molecular formula C16H11F4N3OS and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID53366632
Molecular FormulaC16H11F4N3OS
Molecular Weight369.34 g/mol
Exact Mass369.06
IUPAC Name3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESNn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(F)ccc2c1=O
InChIInChI=1S/C16H11F4N3OS/c17-11-4-5-12-13(7-11)22-15(23(21)14(12)24)25-8-9-2-1-3-10(6-9)16(18,19)20/h1-7H,8,21H2
InChIKeyMIKJNTWQLHLTIA-UHFFFAOYSA-N
XLogP3.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 53490272
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490290
3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490307
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 16504999
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 53366632) is 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is Nn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(F)ccc2c1=O.
What is the InChIKey of 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is MIKJNTWQLHLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3OS/c17-11-4-5-12-13(7-11)22-15(23(21)14(12)24)25-8-9-2-1-3-10(6-9)16(18,19)20/h1-7H,8,21H2.
What are the key properties of 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 369.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53366632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).