ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate

C19H18FNO4S2 — CID 20944614

IUPACethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C19H18FNO4S2/c1-3-12-8-10-13(11-9-12)21-27(23,24)18-16-14(20)6-5-7-15(16)26-17(18)19(22)25-4-2/h5-11,21H,3-4H2,1-2H3
InChIKeyFVROLLIGDJIZLQ-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.58
Rot. Bonds6

About ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 20944614) has the molecular formula C19H18FNO4S2 and a molecular weight of 407.49 g/mol. Its IUPAC name is ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID20944614
Molecular FormulaC19H18FNO4S2
Molecular Weight407.49 g/mol
Exact Mass407.07
IUPAC Nameethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C19H18FNO4S2/c1-3-12-8-10-13(11-9-12)21-27(23,24)18-16-14(20)6-5-7-15(16)26-17(18)19(22)25-4-2/h5-11,21H,3-4H2,1-2H3
InChIKeyFVROLLIGDJIZLQ-UHFFFAOYSA-N
XLogP4.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 16832085
methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16832090
ethyl 5-[(2,6-difluorophenyl)sulfonylamino]-3-methylthiophene-2-carboxylate
CID 8515185
ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 8721611
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 4-fluoro-3-[[2-[(4-methylphenyl)sulfonylamino]acetyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 46824389
ethyl 2-(4-fluoro-3-methyl-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072689
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 3-[(4-fluorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 42584805
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 20944614) is ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(CC)cc1.
What is the InChIKey of ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is FVROLLIGDJIZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S2/c1-3-12-8-10-13(11-9-12)21-27(23,24)18-16-14(20)6-5-7-15(16)26-17(18)19(22)25-4-2/h5-11,21H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).