4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C23H15Cl2NO6S — CID 18894810

About 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18894810) has the molecular formula C23H15Cl2NO6S and a molecular weight of 504.35 g/mol. Its IUPAC name is 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18894810
• Molecular Formula: C23H15Cl2NO6S
• Molecular Weight: 504.35 g/mol
• Exact Mass: 503.00
• IUPAC Name: 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)c(Cl)c3)c2)c(C(=O)O)c1
• InChI: InChI=1S/C23H15Cl2NO6S/c24-18-7-5-12(9-19(18)25)20(27)11-33-15-3-1-2-14(10-15)26-21(28)16-6-4-13(22(29)30)8-17(16)23(31)32/h1-10H,11H2,(H,26,28)(H,29,30)(H,31,32)
• InChIKey: ZZEYRYJHCWPZDX-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.35
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18894810) is 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2cccc(SCC(=O)c3ccc(Cl)c(Cl)c3)c2)c(C(=O)O)c1.

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

The InChIKey is ZZEYRYJHCWPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO6S/c24-18-7-5-12(9-19(18)25)20(27)11-33-15-3-1-2-14(10-15)26-21(28)16-6-4-13(22(29)30)8-17(16)23(31)32/h1-10H,11H2,(H,26,28)(H,29,30)(H,31,32).

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

4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 504.35 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18894810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).