2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

C27H30Cl2N2O9S2 — CID 165130276

About 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 165130276) has the molecular formula C27H30Cl2N2O9S2 and a molecular weight of 661.58 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
• PubChem CID: 165130276
• Molecular Formula: C27H30Cl2N2O9S2
• Molecular Weight: 661.58 g/mol
• Exact Mass: 660.08
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
• SMILES: CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOCCOC)c2)cc1OC
• InChI: InChI=1S/C27H30Cl2N2O9S2/c1-5-39-21-7-6-20(15-22(21)37-4)31(2)42(34,35)23-16-24(29)41-25(23)26(32)30-19-13-17(12-18(28)14-19)27(33)40-11-10-38-9-8-36-3/h6-7,12-16H,5,8-11H2,1-4H3,(H,30,32)
• InChIKey: RKGREJQKOVUYCG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 165130276) is 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Cl)cc(C(=O)OCCOCCOC)c2)cc1OC.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?

The InChIKey is RKGREJQKOVUYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O9S2/c1-5-39-21-7-6-20(15-22(21)37-4)31(2)42(34,35)23-16-24(29)41-25(23)26(32)30-19-13-17(12-18(28)14-19)27(33)40-11-10-38-9-8-36-3/h6-7,12-16H,5,8-11H2,1-4H3,(H,30,32).

What are the key properties of 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?

2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 661.58 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 165130276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).