ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate

C21H21FN2O3S — CID 20969536

IUPACethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccs2)c1C
InChIInChI=1S/C21H21FN2O3S/c1-3-27-21(26)18-11-19(15-6-8-16(22)9-7-15)24(14(18)2)13-20(25)23-12-17-5-4-10-28-17/h4-11H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyFPZQFZRKJNIFRR-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.16
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate (PubChem CID 20969536) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate
PubChem CID20969536
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccs2)c1C
InChIInChI=1S/C21H21FN2O3S/c1-3-27-21(26)18-11-19(15-6-8-16(22)9-7-15)24(14(18)2)13-20(25)23-12-17-5-4-10-28-17/h4-11H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyFPZQFZRKJNIFRR-UHFFFAOYSA-N
XLogP4.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate (CID 20969536) is ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccs2)c1C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate?
The InChIKey is FPZQFZRKJNIFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-3-27-21(26)18-11-19(15-6-8-16(22)9-7-15)24(14(18)2)13-20(25)23-12-17-5-4-10-28-17/h4-11H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20969536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).