ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate

C20H17ClFNO4S2 — CID 172695813

IUPACethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(Cl)c2F)c(C)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H17ClFNO4S2/c1-3-27-20(24)19-16(12-7-9-13(10-8-12)29(23,25)26)11(2)18(28-19)14-5-4-6-15(21)17(14)22/h4-10H,3H2,1-2H3,(H2,23,25,26)
InChIKeyCHONNLGZQFNYNR-UHFFFAOYSA-N
MW453.94 g/mol
LogP5.01
Rot. Bonds5

About ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate

ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate (PubChem CID 172695813) has the molecular formula C20H17ClFNO4S2 and a molecular weight of 453.94 g/mol. Its IUPAC name is ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
PubChem CID172695813
Molecular FormulaC20H17ClFNO4S2
Molecular Weight453.94 g/mol
Exact Mass453.03
IUPAC Nameethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2cccc(Cl)c2F)c(C)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H17ClFNO4S2/c1-3-27-20(24)19-16(12-7-9-13(10-8-12)29(23,25)26)11(2)18(28-19)14-5-4-6-15(21)17(14)22/h4-10H,3H2,1-2H3,(H2,23,25,26)
InChIKeyCHONNLGZQFNYNR-UHFFFAOYSA-N
XLogP5.01
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate (CID 172695813) is ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2cccc(Cl)c2F)c(C)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
The InChIKey is CHONNLGZQFNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4S2/c1-3-27-20(24)19-16(12-7-9-13(10-8-12)29(23,25)26)11(2)18(28-19)14-5-4-6-15(21)17(14)22/h4-10H,3H2,1-2H3,(H2,23,25,26).
What are the key properties of ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate has a molecular weight of 453.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 172695813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).