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

C24H25ClN2O7S2 — CID 165130323

IUPACethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C24H25ClN2O7S2/c1-5-33-18-11-10-17(13-19(18)32-4)27(3)36(30,31)20-14-21(25)35-22(20)23(28)26-16-9-7-8-15(12-16)24(29)34-6-2/h7-14H,5-6H2,1-4H3,(H,26,28)
InChIKeyLYDFHXWEODSTRR-UHFFFAOYSA-N
MW553.06 g/mol
LogP5.06
Rot. Bonds10

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

ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 165130323) has the molecular formula C24H25ClN2O7S2 and a molecular weight of 553.06 g/mol. Its IUPAC name is ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID165130323
Molecular FormulaC24H25ClN2O7S2
Molecular Weight553.06 g/mol
Exact Mass552.08
IUPAC Nameethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
InChIInChI=1S/C24H25ClN2O7S2/c1-5-33-18-11-10-17(13-19(18)32-4)27(3)36(30,31)20-14-21(25)35-22(20)23(28)26-16-9-7-8-15(12-16)24(29)34-6-2/h7-14H,5-6H2,1-4H3,(H,26,28)
InChIKeyLYDFHXWEODSTRR-UHFFFAOYSA-N
XLogP5.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 165130323) is ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1.
What is the InChIKey of ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is LYDFHXWEODSTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O7S2/c1-5-33-18-11-10-17(13-19(18)32-4)27(3)36(30,31)20-14-21(25)35-22(20)23(28)26-16-9-7-8-15(12-16)24(29)34-6-2/h7-14H,5-6H2,1-4H3,(H,26,28).
What are the key properties of ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 553.06 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 165130323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).