ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate

C23H24FN3O3S — CID 59826477

IUPACethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)cn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O3S/c1-2-30-23(29)20-14-17(21-4-3-13-31-21)15-27(20)16-22(28)26-11-9-25(10-12-26)19-7-5-18(24)6-8-19/h3-8,13-15H,2,9-12,16H2,1H3
InChIKeyQOWVCBBDHCCYGR-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.88
Rot. Bonds6

About ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate

ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate (PubChem CID 59826477) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate
PubChem CID59826477
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Nameethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)cn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O3S/c1-2-30-23(29)20-14-17(21-4-3-13-31-21)15-27(20)16-22(28)26-11-9-25(10-12-26)19-7-5-18(24)6-8-19/h3-8,13-15H,2,9-12,16H2,1H3
InChIKeyQOWVCBBDHCCYGR-UHFFFAOYSA-N
XLogP3.88
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate (CID 59826477) is ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate is CCOC(=O)c1cc(-c2cccs2)cn1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate?
The InChIKey is QOWVCBBDHCCYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-2-30-23(29)20-14-17(21-4-3-13-31-21)15-27(20)16-22(28)26-11-9-25(10-12-26)19-7-5-18(24)6-8-19/h3-8,13-15H,2,9-12,16H2,1H3.
What are the key properties of ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate?
ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-thiophen-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59826477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).