4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C35H26N2O7S — CID 18896674

About 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896674) has the molecular formula C35H26N2O7S and a molecular weight of 618.67 g/mol. Its IUPAC name is 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18896674
• Molecular Formula: C35H26N2O7S
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.15
• IUPAC Name: 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)c2)c(C(=O)O)c1
• InChI: InChI=1S/C35H26N2O7S/c38-32(29-19-14-23(34(40)41)20-30(29)35(42)43)37-25-10-7-13-28(21-25)45-31(22-8-3-1-4-9-22)33(39)36-24-15-17-27(18-16-24)44-26-11-5-2-6-12-26/h1-21,31H,(H,36,39)(H,37,38)(H,40,41)(H,42,43)
• InChIKey: KHCVHSJAWDEVJZ-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896674) is 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Oc4ccccc4)cc3)c3ccccc3)c2)c(C(=O)O)c1.

What is the InChIKey of 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is KHCVHSJAWDEVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O7S/c38-32(29-19-14-23(34(40)41)20-30(29)35(42)43)37-25-10-7-13-28(21-25)45-31(22-8-3-1-4-9-22)33(39)36-24-15-17-27(18-16-24)44-26-11-5-2-6-12-26/h1-21,31H,(H,36,39)(H,37,38)(H,40,41)(H,42,43).

What are the key properties of 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 618.67 g/mol, XLogP of 7.60, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).