ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate

C21H19BrClNO4S2 — CID 175280518

IUPACethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)c(CCBr)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19BrClNO4S2/c1-2-28-21(25)20-18(13-5-9-16(10-6-13)30(24,26)27)17(11-12-22)19(29-20)14-3-7-15(23)8-4-14/h3-10H,2,11-12H2,1H3,(H2,24,26,27)
InChIKeyTVXVKQNBGJCSRA-UHFFFAOYSA-N
MW528.88 g/mol
LogP5.50
Rot. Bonds7

About ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate

ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate (PubChem CID 175280518) has the molecular formula C21H19BrClNO4S2 and a molecular weight of 528.88 g/mol. Its IUPAC name is ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
PubChem CID175280518
Molecular FormulaC21H19BrClNO4S2
Molecular Weight528.88 g/mol
Exact Mass526.96
IUPAC Nameethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)c(CCBr)c1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H19BrClNO4S2/c1-2-28-21(25)20-18(13-5-9-16(10-6-13)30(24,26)27)17(11-12-22)19(29-20)14-3-7-15(23)8-4-14/h3-10H,2,11-12H2,1H3,(H2,24,26,27)
InChIKeyTVXVKQNBGJCSRA-UHFFFAOYSA-N
XLogP5.50
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.88
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-chloro-2-fluorophenyl)-4-methyl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
CID 172695813
ethyl 4-methyl-5-pyridin-2-yl-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
CID 172762564
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 107955531
4-(4-chlorophenyl)-N,N-dipropyl-5-(4-sulfamoylphenyl)-1,3-thiazole-2-carboxamide
CID 75202855
ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894342
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate (CID 175280518) is ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)c(CCBr)c1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
The InChIKey is TVXVKQNBGJCSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO4S2/c1-2-28-21(25)20-18(13-5-9-16(10-6-13)30(24,26)27)17(11-12-22)19(29-20)14-3-7-15(23)8-4-14/h3-10H,2,11-12H2,1H3,(H2,24,26,27).
What are the key properties of ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate?
ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate has a molecular weight of 528.88 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 175280518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).