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

C28H33ClN2O9S2 — CID 171727923

IUPAC2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOCCOC)c2)cc1OCC
InChIInChI=1S/C28H33ClN2O9S2/c1-5-38-22-11-10-21(17-23(22)39-6-2)31(3)42(34,35)24-18-25(29)41-26(24)27(32)30-20-9-7-8-19(16-20)28(33)40-15-14-37-13-12-36-4/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,30,32)
InChIKeyFUFFMZMOHYVRSR-UHFFFAOYSA-N
MW641.16 g/mol
LogP5.10
Rot. Bonds16

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

2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 171727923) has the molecular formula C28H33ClN2O9S2 and a molecular weight of 641.16 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID171727923
Molecular FormulaC28H33ClN2O9S2
Molecular Weight641.16 g/mol
Exact Mass640.13
IUPAC Name2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOCCOC)c2)cc1OCC
InChIInChI=1S/C28H33ClN2O9S2/c1-5-38-22-11-10-21(17-23(22)39-6-2)31(3)42(34,35)24-18-25(29)41-26(24)27(32)30-20-9-7-8-19(16-20)28(33)40-15-14-37-13-12-36-4/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,30,32)
InChIKeyFUFFMZMOHYVRSR-UHFFFAOYSA-N
XLogP5.10
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.16
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 171727923) is 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOCCOC)c2)cc1OCC.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is FUFFMZMOHYVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O9S2/c1-5-38-22-11-10-21(17-23(22)39-6-2)31(3)42(34,35)24-18-25(29)41-26(24)27(32)30-20-9-7-8-19(16-20)28(33)40-15-14-37-13-12-36-4/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,30,32).
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
2-(2-methoxyethoxy)ethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 641.16 g/mol, XLogP of 5.10, 16 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-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 171727923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).