methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate

C24H18FN3O3S — CID 155815241

IUPACmethyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccccc23)cc1
InChIInChI=1S/C24H18FN3O3S/c1-31-24(30)16-8-12-18(13-9-16)26-21(29)14-32-23-19-4-2-3-5-20(19)27-22(28-23)15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,26,29)
InChIKeyXLYFUNNFRUHGPT-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.95
Rot. Bonds6

About methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate

methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate (PubChem CID 155815241) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
PubChem CID155815241
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Namemethyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccccc23)cc1
InChIInChI=1S/C24H18FN3O3S/c1-31-24(30)16-8-12-18(13-9-16)26-21(29)14-32-23-19-4-2-3-5-20(19)27-22(28-23)15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,26,29)
InChIKeyXLYFUNNFRUHGPT-UHFFFAOYSA-N
XLogP4.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate (CID 155815241) is methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is XLYFUNNFRUHGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-31-24(30)16-8-12-18(13-9-16)26-21(29)14-32-23-19-4-2-3-5-20(19)27-22(28-23)15-6-10-17(25)11-7-15/h2-13H,14H2,1H3,(H,26,29).
What are the key properties of methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate?
methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 447.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 155815241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).