ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate

C23H23FN2O5S2 — CID 110502542

IUPACethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O5S2/c1-3-19(26-33(29,30)17-12-10-16(24)11-13-17)21(27)25-22-20(23(28)31-4-2)18(14-32-22)15-8-6-5-7-9-15/h5-14,19,26H,3-4H2,1-2H3,(H,25,27)
InChIKeyBCULUNNCBLIJLD-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.43
Rot. Bonds9

About ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 110502542) has the molecular formula C23H23FN2O5S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID110502542
Molecular FormulaC23H23FN2O5S2
Molecular Weight490.58 g/mol
Exact Mass490.10
IUPAC Nameethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O5S2/c1-3-19(26-33(29,30)17-12-10-16(24)11-13-17)21(27)25-22-20(23(28)31-4-2)18(14-32-22)15-8-6-5-7-9-15/h5-14,19,26H,3-4H2,1-2H3,(H,25,27)
InChIKeyBCULUNNCBLIJLD-UHFFFAOYSA-N
XLogP4.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 110502584
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-(naphthalen-2-ylsulfonylamino)-4-phenylthiophene-3-carboxylate
CID 19203355
ethyl 2-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 46304598
[(1R)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-propylazanium
CID 7987122
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate (CID 110502542) is ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(CC)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is BCULUNNCBLIJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S2/c1-3-19(26-33(29,30)17-12-10-16(24)11-13-17)21(27)25-22-20(23(28)31-4-2)18(14-32-22)15-8-6-5-7-9-15/h5-14,19,26H,3-4H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 110502542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).