4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid

C20H17N3O4S — CID 155511066

IUPAC4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H17N3O4S/c1-27-16-8-4-13(5-9-16)17(24)12-28-20-21-11-10-18(23-20)22-15-6-2-14(3-7-15)19(25)26/h2-11H,12H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyQAFSVFWJTPHJPW-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.90
Rot. Bonds8

About 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid

4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 155511066) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
PubChem CID155511066
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(C(=O)CSc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C20H17N3O4S/c1-27-16-8-4-13(5-9-16)17(24)12-28-20-21-11-10-18(23-20)22-15-6-2-14(3-7-15)19(25)26/h2-11H,12H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyQAFSVFWJTPHJPW-UHFFFAOYSA-N
XLogP3.90
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[(2-methoxycarbonylpyrimidin-4-yl)amino]benzoic acid
CID 66288597
N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 91342021
4-[(2-chloropyrimidin-4-yl)amino]benzoic acid
CID 51063735
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
1-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone;hydrobromide
CID 17386104
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784713

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid (CID 155511066) is 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid is COc1ccc(C(=O)CSc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is QAFSVFWJTPHJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-27-16-8-4-13(5-9-16)17(24)12-28-20-21-11-10-18(23-20)22-15-6-2-14(3-7-15)19(25)26/h2-11H,12H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 395.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 155511066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).