2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C29H20Cl4N2O5S — CID 22785582

About 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785582) has the molecular formula C29H20Cl4N2O5S and a molecular weight of 650.37 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 22785582
• Molecular Formula: C29H20Cl4N2O5S
• Molecular Weight: 650.37 g/mol
• Exact Mass: 647.98
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)c2ccccc2)c1
• InChI: InChI=1S/C29H20Cl4N2O5S/c1-40-18-9-5-8-17(14-18)35-28(37)26(15-6-3-2-4-7-15)41-19-12-10-16(11-13-19)34-27(36)20-21(29(38)39)23(31)25(33)24(32)22(20)30/h2-14,26H,1H3,(H,34,36)(H,35,37)(H,38,39)
• InChIKey: GVUWQDMNIGLOQP-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.37
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785582) is 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)c2ccccc2)c1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is GVUWQDMNIGLOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl4N2O5S/c1-40-18-9-5-8-17(14-18)35-28(37)26(15-6-3-2-4-7-15)41-19-12-10-16(11-13-19)34-27(36)20-21(29(38)39)23(31)25(33)24(32)22(20)30/h2-14,26H,1H3,(H,34,36)(H,35,37)(H,38,39).

What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 650.37 g/mol, XLogP of 8.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).