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

C30H20Cl4N2O6S — CID 18896093

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

2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18896093) has the molecular formula C30H20Cl4N2O6S and a molecular weight of 678.38 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18896093
• Molecular Formula: C30H20Cl4N2O6S
• Molecular Weight: 678.38 g/mol
• Exact Mass: 675.98
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C30H20Cl4N2O6S/c1-42-30(41)18-12-5-6-13-19(18)36-28(38)26(15-8-3-2-4-9-15)43-17-11-7-10-16(14-17)35-27(37)20-21(29(39)40)23(32)25(34)24(33)22(20)31/h2-14,26H,1H3,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: QSHBBAKBLFWYCW-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.38
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18896093) is 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1ccccc1NC(=O)C(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)c1ccccc1.

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

The InChIKey is QSHBBAKBLFWYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl4N2O6S/c1-42-30(41)18-12-5-6-13-19(18)36-28(38)26(15-8-3-2-4-9-15)43-17-11-7-10-16(14-17)35-27(37)20-21(29(39)40)23(32)25(34)24(33)22(20)31/h2-14,26H,1H3,(H,35,37)(H,36,38)(H,39,40).

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

2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 678.38 g/mol, XLogP of 8.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18896093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).