8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C34H28N2O6S — CID 22786628

About 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786628) has the molecular formula C34H28N2O6S and a molecular weight of 592.67 g/mol. Its IUPAC name is 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22786628
• Molecular Formula: C34H28N2O6S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.17
• IUPAC Name: 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: COc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)c1
• InChI: InChI=1S/C34H28N2O6S/c1-41-24-16-19-29(42-2)28(20-24)36-33(38)31(22-8-4-3-5-9-22)43-25-17-14-23(15-18-25)35-32(37)26-12-6-10-21-11-7-13-27(30(21)26)34(39)40/h3-20,31H,1-2H3,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: DCEFOTOSSFALGD-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786628) is 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1ccc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)c1.

What is the InChIKey of 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is DCEFOTOSSFALGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O6S/c1-41-24-16-19-29(42-2)28(20-24)36-33(38)31(22-8-4-3-5-9-22)43-25-17-14-23(15-18-25)35-32(37)26-12-6-10-21-11-7-13-27(30(21)26)34(39)40/h3-20,31H,1-2H3,(H,35,37)(H,36,38)(H,39,40).

What are the key properties of 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 592.67 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).