3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one

C17H14FN3OS — CID 53490278

IUPAC3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
SMILESC=Cc1ccc(CSc2nc3cc(F)ccc3c(=O)n2N)cc1
InChIInChI=1S/C17H14FN3OS/c1-2-11-3-5-12(6-4-11)10-23-17-20-15-9-13(18)7-8-14(15)16(22)21(17)19/h2-9H,1,10,19H2
InChIKeyQKRMHTIFJBAECB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.18
Rot. Bonds4

About 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one

3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one (PubChem CID 53490278) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
PubChem CID53490278
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
SMILESC=Cc1ccc(CSc2nc3cc(F)ccc3c(=O)n2N)cc1
InChIInChI=1S/C17H14FN3OS/c1-2-11-3-5-12(6-4-11)10-23-17-20-15-9-13(18)7-8-14(15)16(22)21(17)19/h2-9H,1,10,19H2
InChIKeyQKRMHTIFJBAECB-UHFFFAOYSA-N
XLogP3.18
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 53366632
3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 53490272
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490307
3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490290
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
2-[(4-ethenylphenyl)methylsulfanyl]-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 51365692
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one
CID 53366669

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one (CID 53490278) is 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one is C=Cc1ccc(CSc2nc3cc(F)ccc3c(=O)n2N)cc1.
What is the InChIKey of 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
The InChIKey is QKRMHTIFJBAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-2-11-3-5-12(6-4-11)10-23-17-20-15-9-13(18)7-8-14(15)16(22)21(17)19/h2-9H,1,10,19H2.
What are the key properties of 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one has a molecular weight of 327.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 53490278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).