ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

C23H21FN2O5S — CID 1123528

IUPACethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C23H21FN2O5S/c1-3-30-23(29)19-14(2)20(21(28)25-17-12-8-7-11-16(17)24)32-22(19)26-18(27)13-31-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeySZLAAOREKDPYSE-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.64
Rot. Bonds8

About ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate

ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 1123528) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
PubChem CID1123528
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Nameethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C23H21FN2O5S/c1-3-30-23(29)19-14(2)20(21(28)25-17-12-8-7-11-16(17)24)32-22(19)26-18(27)13-31-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeySZLAAOREKDPYSE-UHFFFAOYSA-N
XLogP4.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate (CID 1123528) is ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccccc2F)c1C.
What is the InChIKey of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is SZLAAOREKDPYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-3-30-23(29)19-14(2)20(21(28)25-17-12-8-7-11-16(17)24)32-22(19)26-18(27)13-31-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate?
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1123528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).