3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C16H13ClFN3O2S — CID 53490308

IUPAC3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2N)cc1F
InChIInChI=1S/C16H13ClFN3O2S/c1-23-14-5-2-9(6-12(14)18)8-24-16-20-13-7-10(17)3-4-11(13)15(22)21(16)19/h2-7H,8,19H2,1H3
InChIKeyFYJRCUSFOMJKLO-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.20
Rot. Bonds4

About 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 53490308) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID53490308
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC Name3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2N)cc1F
InChIInChI=1S/C16H13ClFN3O2S/c1-23-14-5-2-9(6-12(14)18)8-24-16-20-13-7-10(17)3-4-11(13)15(22)21(16)19/h2-7H,8,19H2,1H3
InChIKeyFYJRCUSFOMJKLO-UHFFFAOYSA-N
XLogP3.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
CID 8537404
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653
3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490307
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 53366632
3-amino-2-[(3,4-dimethylphenyl)methylsulfanyl]-6-methylquinazolin-4-one
CID 53366669
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-methyl-3-(4-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921313

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 53490308) is 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2N)cc1F.
What is the InChIKey of 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is FYJRCUSFOMJKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c1-23-14-5-2-9(6-12(14)18)8-24-16-20-13-7-10(17)3-4-11(13)15(22)21(16)19/h2-7H,8,19H2,1H3.
What are the key properties of 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 365.82 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53490308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).