3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid

C23H15F2N3O3S — CID 1167955

IUPAC3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H15F2N3O3S/c24-15-6-4-13(5-7-15)21-27-19-9-8-16(25)11-18(19)22(28-21)32-12-20(29)26-17-3-1-2-14(10-17)23(30)31/h1-11H,12H2,(H,26,29)(H,30,31)
InChIKeyQOKUVHNXTSLISH-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.00
Rot. Bonds6

About 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid

3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid (PubChem CID 1167955) has the molecular formula C23H15F2N3O3S and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid
PubChem CID1167955
Molecular FormulaC23H15F2N3O3S
Molecular Weight451.45 g/mol
Exact Mass451.08
IUPAC Name3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H15F2N3O3S/c24-15-6-4-13(5-7-15)21-27-19-9-8-16(25)11-18(19)22(28-21)32-12-20(29)26-17-3-1-2-14(10-17)23(30)31/h1-11H,12H2,(H,26,29)(H,30,31)
InChIKeyQOKUVHNXTSLISH-UHFFFAOYSA-N
XLogP5.00
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid with MolForge

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Related Compounds

3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
3-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584473
4-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584474
4-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 1167954
3-({[(2-Phenyl-4-quinazolinyl)sulfanyl]acetyl}amino)benzoic acid
CID 1207158
3-((2-Phenylquinazolin-4-yl)amino)benzoic acid hydrochloride
CID 2894714
2-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584354
Methyl 4-[[2-[2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoate
CID 155815241
3-[(2-phenylquinazolin-4-yl)amino]benzoic Acid
CID 715631
3-[(4-Phenyl-2-quinazolinyl)amino]benzoic acid
CID 776449
3-[[2-(Trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735193

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid (CID 1167955) is 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid is O=C(CSc1nc(-c2ccc(F)cc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is QOKUVHNXTSLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O3S/c24-15-6-4-13(5-7-15)21-27-19-9-8-16(25)11-18(19)22(28-21)32-12-20(29)26-17-3-1-2-14(10-17)23(30)31/h1-11H,12H2,(H,26,29)(H,30,31).
What are the key properties of 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid?
3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 451.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-fluoro-2-(4-fluorophenyl)quinazolin-4-yl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 1167955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).