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

C30H22N2O8S — CID 18896679

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

4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896679) has the molecular formula C30H22N2O8S and a molecular weight of 570.58 g/mol. Its IUPAC name is 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18896679
• Molecular Formula: C30H22N2O8S
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.11
• IUPAC Name: 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)c2ccccc2)c1
• InChI: InChI=1S/C30H22N2O8S/c33-26(23-13-12-19(29(37)38)15-24(23)30(39)40)31-21-10-5-11-22(16-21)41-25(17-6-2-1-3-7-17)27(34)32-20-9-4-8-18(14-20)28(35)36/h1-16,25H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: XQAUVIGHHWJNLL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 170.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896679) is 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)c2ccccc2)c1.

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

The InChIKey is XQAUVIGHHWJNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O8S/c33-26(23-13-12-19(29(37)38)15-24(23)30(39)40)31-21-10-5-11-22(16-21)41-25(17-6-2-1-3-7-17)27(34)32-20-9-4-8-18(14-20)28(35)36/h1-16,25H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)(H,39,40).

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

4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 570.58 g/mol, XLogP of 5.51, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(3-carboxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).