[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H25FN2O5S — CID 2999580

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25FN2O5S/c1-4-23(18-9-10-30(27,28)13-18)20(25)12-29-21(26)19-11-14(2)24(15(19)3)17-7-5-16(22)6-8-17/h5-8,11,18H,4,9-10,12-13H2,1-3H3
InChIKeyRQXMHEQTULNDIS-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.43
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2999580) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2999580
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H25FN2O5S/c1-4-23(18-9-10-30(27,28)13-18)20(25)12-29-21(26)19-11-14(2)24(15(19)3)17-7-5-16(22)6-8-17/h5-8,11,18H,4,9-10,12-13H2,1-3H3
InChIKeyRQXMHEQTULNDIS-UHFFFAOYSA-N
XLogP2.43
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 2999580) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is CCN(C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is RQXMHEQTULNDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-4-23(18-9-10-30(27,28)13-18)20(25)12-29-21(26)19-11-14(2)24(15(19)3)17-7-5-16(22)6-8-17/h5-8,11,18H,4,9-10,12-13H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2999580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).