4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline

C23H17Cl2FN2S — CID 3166693

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C23H17Cl2FN2S/c1-2-14-4-10-21-18(11-14)23(29-13-15-3-9-19(24)20(25)12-15)28-22(27-21)16-5-7-17(26)8-6-16/h3-12H,2,13H2,1H3
InChIKeyCXLHTBGTRMZQNL-UHFFFAOYSA-N
MW443.37 g/mol
LogP7.60
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline

4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline (PubChem CID 3166693) has the molecular formula C23H17Cl2FN2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline
PubChem CID3166693
Molecular FormulaC23H17Cl2FN2S
Molecular Weight443.37 g/mol
Exact Mass442.05
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline
SMILESCCc1ccc2nc(-c3ccc(F)cc3)nc(SCc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C23H17Cl2FN2S/c1-2-14-4-10-21-18(11-14)23(29-13-15-3-9-19(24)20(25)12-15)28-22(27-21)16-5-7-17(26)8-6-16/h3-12H,2,13H2,1H3
InChIKeyCXLHTBGTRMZQNL-UHFFFAOYSA-N
XLogP7.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline (CID 3166693) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline is CCc1ccc2nc(-c3ccc(F)cc3)nc(SCc3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline?
The InChIKey is CXLHTBGTRMZQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2S/c1-2-14-4-10-21-18(11-14)23(29-13-15-3-9-19(24)20(25)12-15)28-22(27-21)16-5-7-17(26)8-6-16/h3-12H,2,13H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline?
4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline has a molecular weight of 443.37 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-2-(4-fluorophenyl)quinazoline is sourced from PubChem (CID 3166693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).