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

C19H14ClN3O3S — CID 155560929

IUPAC4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H14ClN3O3S/c20-14-5-1-12(2-6-14)16(24)11-27-19-21-10-9-17(23-19)22-15-7-3-13(4-8-15)18(25)26/h1-10H,11H2,(H,25,26)(H,21,22,23)
InChIKeyLFBGEWWFVHQYKC-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.55
Rot. Bonds7

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

4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 155560929) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
PubChem CID155560929
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C19H14ClN3O3S/c20-14-5-1-12(2-6-14)16(24)11-27-19-21-10-9-17(23-19)22-15-7-3-13(4-8-15)18(25)26/h1-10H,11H2,(H,25,26)(H,21,22,23)
InChIKeyLFBGEWWFVHQYKC-UHFFFAOYSA-N
XLogP4.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid (CID 155560929) is 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is LFBGEWWFVHQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-14-5-1-12(2-6-14)16(24)11-27-19-21-10-9-17(23-19)22-15-7-3-13(4-8-15)18(25)26/h1-10H,11H2,(H,25,26)(H,21,22,23).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 399.86 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 155560929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).