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

C21H19FN2O4S — CID 7616586

IUPACethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCc2cccs2)c1-c1ccccc1F
InChIInChI=1S/C21H19FN2O4S/c1-3-28-21(27)16-12(2)24-18(17(16)14-8-4-5-9-15(14)22)19(25)20(26)23-11-13-7-6-10-29-13/h4-10,24H,3,11H2,1-2H3,(H,23,26)
InChIKeyZMKURUCUOLHACM-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.87
Rot. Bonds7

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

ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7616586) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7616586
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Nameethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCc2cccs2)c1-c1ccccc1F
InChIInChI=1S/C21H19FN2O4S/c1-3-28-21(27)16-12(2)24-18(17(16)14-8-4-5-9-15(14)22)19(25)20(26)23-11-13-7-6-10-29-13/h4-10,24H,3,11H2,1-2H3,(H,23,26)
InChIKeyZMKURUCUOLHACM-UHFFFAOYSA-N
XLogP3.87
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate (CID 7616586) is ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCc2cccs2)c1-c1ccccc1F.
What is the InChIKey of ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZMKURUCUOLHACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-3-28-21(27)16-12(2)24-18(17(16)14-8-4-5-9-15(14)22)19(25)20(26)23-11-13-7-6-10-29-13/h4-10,24H,3,11H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(thiophen-2-ylmethylamino)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).