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

C26H29ClN2O8S2 — CID 171727932

IUPAC2-methoxyethyl 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)OCCOC)c2)cc1OCC
InChIInChI=1S/C26H29ClN2O8S2/c1-5-35-20-11-10-19(15-21(20)36-6-2)29(3)39(32,33)22-16-23(27)38-24(22)25(30)28-18-9-7-8-17(14-18)26(31)37-13-12-34-4/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,28,30)
InChIKeyDJTBDBRSIYMGRK-UHFFFAOYSA-N
MW597.11 g/mol
LogP5.08
Rot. Bonds13

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

2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 171727932) has the molecular formula C26H29ClN2O8S2 and a molecular weight of 597.11 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID171727932
Molecular FormulaC26H29ClN2O8S2
Molecular Weight597.11 g/mol
Exact Mass596.11
IUPAC Name2-methoxyethyl 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)OCCOC)c2)cc1OCC
InChIInChI=1S/C26H29ClN2O8S2/c1-5-35-20-11-10-19(15-21(20)36-6-2)29(3)39(32,33)22-16-23(27)38-24(22)25(30)28-18-9-7-8-17(14-18)26(31)37-13-12-34-4/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,28,30)
InChIKeyDJTBDBRSIYMGRK-UHFFFAOYSA-N
XLogP5.08
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.11
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 171727932) is 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for 2-methoxyethyl 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)OCCOC)c2)cc1OCC.
What is the InChIKey of 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is DJTBDBRSIYMGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O8S2/c1-5-35-20-11-10-19(15-21(20)36-6-2)29(3)39(32,33)22-16-23(27)38-24(22)25(30)28-18-9-7-8-17(14-18)26(31)37-13-12-34-4/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,28,30).
What are the key properties of 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 597.11 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 171727932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).