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

C23H16FN3O3S — CID 1167954

IUPAC4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16FN3O3S/c24-16-8-11-19-18(12-16)22(27-21(26-19)14-4-2-1-3-5-14)31-13-20(28)25-17-9-6-15(7-10-17)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30)
InChIKeyUYGIOKUGQWIFJU-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.86
Rot. Bonds6

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

4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid (PubChem CID 1167954) has the molecular formula C23H16FN3O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
PubChem CID1167954
Molecular FormulaC23H16FN3O3S
Molecular Weight433.46 g/mol
Exact Mass433.09
IUPAC Name4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
SMILESO=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H16FN3O3S/c24-16-8-11-19-18(12-16)22(27-21(26-19)14-4-2-1-3-5-14)31-13-20(28)25-17-9-6-15(7-10-17)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30)
InChIKeyUYGIOKUGQWIFJU-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

4-[(4-Phenylquinazolin-2-yl)amino]benzoic acid
CID 776448
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
3-[[2-(6-Fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid
CID 3167734
Ethyl 4-(2-((4-(benzylamino)quinazolin-2-yl)thio)acetamido)benzoate
CID 6616406
Ethyl 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
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-Phenyl-4-quinazolinyl)amino]benzoic acid hydrochloride
CID 715632
3-[[2-[[6-Fluoro-2-(4-fluorophenyl)-4-quinazolinyl]thio]-1-oxoethyl]amino]benzoic acid
CID 1167955
4-((2-(m-Tolyl)quinazolin-4-yl)amino)benzoic acid
CID 1190114
3-({[(2-Phenyl-4-quinazolinyl)sulfanyl]acetyl}amino)benzoic acid
CID 1207158

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid (CID 1167954) is 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid is O=C(CSc1nc(-c2ccccc2)nc2ccc(F)cc12)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
The InChIKey is UYGIOKUGQWIFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3S/c24-16-8-11-19-18(12-16)22(27-21(26-19)14-4-2-1-3-5-14)31-13-20(28)25-17-9-6-15(7-10-17)23(29)30/h1-12H,13H2,(H,25,28)(H,29,30).
What are the key properties of 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid?
4-[[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 4-[[2-(6-fluoro-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 1167954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).