ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C22H20N2O7S2 — CID 2108163

IUPACethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29)
InChIKeyCXFWIFRNHXWXBN-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.03
Rot. Bonds8

About ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 2108163) has the molecular formula C22H20N2O7S2 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID2108163
Molecular FormulaC22H20N2O7S2
Molecular Weight488.54 g/mol
Exact Mass488.07
IUPAC Nameethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29)
InChIKeyCXFWIFRNHXWXBN-UHFFFAOYSA-N
XLogP3.03
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 2108163) is ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is CXFWIFRNHXWXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S2/c1-2-30-22(27)17-12-18(14-7-4-3-5-8-14)32-20(17)24-19(25)13-31-21(26)15-9-6-10-16(11-15)33(23,28)29/h3-12H,2,13H2,1H3,(H,24,25)(H2,23,28,29).
What are the key properties of ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2108163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).