ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

C22H19ClN2O7S2 — CID 2456723

IUPACethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H19ClN2O7S2/c1-2-31-22(28)15-11-17(13-6-4-3-5-7-13)33-20(15)25-19(26)12-32-21(27)14-8-9-16(23)18(10-14)34(24,29)30/h3-11H,2,12H2,1H3,(H,25,26)(H2,24,29,30)
InChIKeyPWRPMDCHELAJHP-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.69
Rot. Bonds8

About ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 2456723) has the molecular formula C22H19ClN2O7S2 and a molecular weight of 522.99 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID2456723
Molecular FormulaC22H19ClN2O7S2
Molecular Weight522.99 g/mol
Exact Mass522.03
IUPAC Nameethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H19ClN2O7S2/c1-2-31-22(28)15-11-17(13-6-4-3-5-7-13)33-20(15)25-19(26)12-32-21(27)14-8-9-16(23)18(10-14)34(24,29)30/h3-11H,2,12H2,1H3,(H,25,26)(H2,24,29,30)
InChIKeyPWRPMDCHELAJHP-UHFFFAOYSA-N
XLogP3.69
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate (CID 2456723) is ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is PWRPMDCHELAJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O7S2/c1-2-31-22(28)15-11-17(13-6-4-3-5-7-13)33-20(15)25-19(26)12-32-21(27)14-8-9-16(23)18(10-14)34(24,29)30/h3-11H,2,12H2,1H3,(H,25,26)(H2,24,29,30).
What are the key properties of ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 522.99 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloro-3-sulfamoylbenzoyl)oxyacetyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2456723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).