methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

C17H14FN3O3S — CID 53490178

IUPACmethyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCc3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H14FN3O3S/c1-24-16(23)11-4-7-13-14(8-11)20-17(21(19)15(13)22)25-9-10-2-5-12(18)6-3-10/h2-8H,9,19H2,1H3
InChIKeyUOVOHRJBMAVNJB-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.33
Rot. Bonds4

About methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 53490178) has the molecular formula C17H14FN3O3S and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID53490178
Molecular FormulaC17H14FN3O3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Namemethyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCc3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H14FN3O3S/c1-24-16(23)11-4-7-13-14(8-11)20-17(21(19)15(13)22)25-9-10-2-5-12(18)6-3-10/h2-8H,9,19H2,1H3
InChIKeyUOVOHRJBMAVNJB-UHFFFAOYSA-N
XLogP2.33
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490167
methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 53490168
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200456
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazoline-7-carboxylate
CID 4524812
methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55320861
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4559423
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 53490178) is methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(N)c(SCc3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is UOVOHRJBMAVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3S/c1-24-16(23)11-4-7-13-14(8-11)20-17(21(19)15(13)22)25-9-10-2-5-12(18)6-3-10/h2-8H,9,19H2,1H3.
What are the key properties of methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53490178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).