3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one

C16H14FN3OS — CID 53490272

IUPAC3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
SMILESNn1c(SCCc2ccccc2)nc2cc(F)ccc2c1=O
InChIInChI=1S/C16H14FN3OS/c17-12-6-7-13-14(10-12)19-16(20(18)15(13)21)22-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,18H2
InChIKeyUTSGNDDTSBDSRW-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.58
Rot. Bonds4

About 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one

3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one (PubChem CID 53490272) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
PubChem CID53490272
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
SMILESNn1c(SCCc2ccccc2)nc2cc(F)ccc2c1=O
InChIInChI=1S/C16H14FN3OS/c17-12-6-7-13-14(10-12)19-16(20(18)15(13)21)22-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,18H2
InChIKeyUTSGNDDTSBDSRW-UHFFFAOYSA-N
XLogP2.58
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.58
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-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
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-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
2-(3-amino-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 53366380
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490167
2-(3-amino-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 17024685
3-amino-7-fluoro-2-pentylquinazolin-4-one
CID 162716107
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one (CID 53490272) is 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one is Nn1c(SCCc2ccccc2)nc2cc(F)ccc2c1=O.
What is the InChIKey of 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one?
The InChIKey is UTSGNDDTSBDSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-12-6-7-13-14(10-12)19-16(20(18)15(13)21)22-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9,18H2.
What are the key properties of 3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one?
3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one has a molecular weight of 315.37 g/mol, XLogP of 2.58, 4 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-(2-phenylethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 53490272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).