2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone

C24H20FN3O3S — CID 4301497

IUPAC2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H20FN3O3S/c1-30-18-11-17(12-19(13-18)31-2)26-23-20-5-3-4-6-21(20)27-24(28-23)32-14-22(29)15-7-9-16(25)10-8-15/h3-13H,14H2,1-2H3,(H,26,27,28)
InChIKeyJRFBUPKLUBNBNF-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.50
Rot. Bonds8

About 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone

2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 4301497) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID4301497
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCOc1cc(Nc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc(OC)c1
InChIInChI=1S/C24H20FN3O3S/c1-30-18-11-17(12-19(13-18)31-2)26-23-20-5-3-4-6-21(20)27-24(28-23)32-14-22(29)15-7-9-16(25)10-8-15/h3-13H,14H2,1-2H3,(H,26,27,28)
InChIKeyJRFBUPKLUBNBNF-UHFFFAOYSA-N
XLogP5.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone (CID 4301497) is 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone is COc1cc(Nc2nc(SCC(=O)c3ccc(F)cc3)nc3ccccc23)cc(OC)c1.
What is the InChIKey of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is JRFBUPKLUBNBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-30-18-11-17(12-19(13-18)31-2)26-23-20-5-3-4-6-21(20)27-24(28-23)32-14-22(29)15-7-9-16(25)10-8-15/h3-13H,14H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone?
2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 449.51 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethoxyanilino)quinazolin-2-yl]sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 4301497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).