2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one

C22H16ClFN2O2S — CID 51365639

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H16ClFN2O2S/c1-28-17-6-4-5-16(12-17)26-21(27)18-7-2-3-8-20(18)25-22(26)29-13-14-9-10-15(24)11-19(14)23/h2-12H,13H2,1H3
InChIKeyGRUYEIWIGSPNNY-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.48
Rot. Bonds5

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 51365639) has the molecular formula C22H16ClFN2O2S and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID51365639
Molecular FormulaC22H16ClFN2O2S
Molecular Weight426.90 g/mol
Exact Mass426.06
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1
InChIInChI=1S/C22H16ClFN2O2S/c1-28-17-6-4-5-16(12-17)26-21(27)18-7-2-3-8-20(18)25-22(26)29-13-14-9-10-15(24)11-19(14)23/h2-12H,13H2,1H3
InChIKeyGRUYEIWIGSPNNY-UHFFFAOYSA-N
XLogP5.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3926131
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3935912
N-(2-chloro-4-fluorophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16533066
2-[2-(3-chlorophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533049
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362419
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 2114434

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one (CID 51365639) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(SCc3ccc(F)cc3Cl)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is GRUYEIWIGSPNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2S/c1-28-17-6-4-5-16(12-17)26-21(27)18-7-2-3-8-20(18)25-22(26)29-13-14-9-10-15(24)11-19(14)23/h2-12H,13H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 426.90 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 51365639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).