ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C24H19FN2O5S — CID 2132388

IUPACethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19FN2O5S/c1-2-32-24(31)20-18(14-7-9-15(25)10-8-14)13-33-21(20)26-19(28)11-12-27-22(29)16-5-3-4-6-17(16)23(27)30/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyLEJROLSLSCHSRL-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 2132388) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID2132388
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H19FN2O5S/c1-2-32-24(31)20-18(14-7-9-15(25)10-8-14)13-33-21(20)26-19(28)11-12-27-22(29)16-5-3-4-6-17(16)23(27)30/h3-10,13H,2,11-12H2,1H3,(H,26,28)
InChIKeyLEJROLSLSCHSRL-UHFFFAOYSA-N
XLogP4.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 2132388) is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is LEJROLSLSCHSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-2-32-24(31)20-18(14-7-9-15(25)10-8-14)13-33-21(20)26-19(28)11-12-27-22(29)16-5-3-4-6-17(16)23(27)30/h3-10,13H,2,11-12H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate?
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2132388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).