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

C23H16FN3O3S — CID 3167734

IUPAC3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H16FN3O3S/c24-16-9-10-19-18(12-16)22(27-21(26-19)14-5-2-1-3-6-14)31-13-20(28)25-17-8-4-7-15(11-17)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30)
InChIKeyZJBZFXZXTODAAI-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.86
Rot. Bonds6

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

3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 3167734) has the molecular formula C23H16FN3O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID3167734
Molecular FormulaC23H16FN3O3S
Molecular Weight433.46 g/mol
Exact Mass433.09
IUPAC Name3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H16FN3O3S/c24-16-9-10-19-18(12-16)22(27-21(26-19)14-5-2-1-3-6-14)31-13-20(28)25-17-8-4-7-15(11-17)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30)
InChIKeyZJBZFXZXTODAAI-UHFFFAOYSA-N
XLogP4.86
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[2-(Trifluoromethyl)-4-quinazolinyl]amino}benzoic acid hydrochloride
CID 2990613
3-[2-(2-Isopropyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-acetylamino]-benzoic acid
CID 1468067
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
N-(3-Acetyl-phenyl)-2-(2-cyclopropyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1435077
4-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 1167954
3-[[2-[[6-Fluoro-2-(4-fluorophenyl)-4-quinazolinyl]thio]-1-oxoethyl]amino]benzoic acid
CID 1167955
3-({[(2-Phenyl-4-quinazolinyl)sulfanyl]acetyl}amino)benzoic acid
CID 1207158
3-((2-Phenylquinazolin-4-yl)amino)benzoic acid hydrochloride
CID 2894714
Methyl 2-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
CID 71584351
Methyl 4-[4-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoate
CID 71584353
2-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584354

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid (CID 3167734) is 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is ZJBZFXZXTODAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3S/c24-16-9-10-19-18(12-16)22(27-21(26-19)14-5-2-1-3-6-14)31-13-20(28)25-17-8-4-7-15(11-17)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30).
What are the key properties of 3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
3-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.86, 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-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 3167734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).