[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C24H23FN2O4S — CID 46695945

IUPAC[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1CCc1cccs1
InChIInChI=1S/C24H23FN2O4S/c1-14-10-19(15(2)27(14)8-7-17-4-3-9-32-17)22(28)13-31-24(30)20-12-23(29)26-21-11-16(25)5-6-18(20)21/h3-6,9-11,20H,7-8,12-13H2,1-2H3,(H,26,29)
InChIKeyIYIHZJCTAMOFEJ-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.40
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 46695945) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID46695945
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1CCc1cccs1
InChIInChI=1S/C24H23FN2O4S/c1-14-10-19(15(2)27(14)8-7-17-4-3-9-32-17)22(28)13-31-24(30)20-12-23(29)26-21-11-16(25)5-6-18(20)21/h3-6,9-11,20H,7-8,12-13H2,1-2H3,(H,26,29)
InChIKeyIYIHZJCTAMOFEJ-UHFFFAOYSA-N
XLogP4.40
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 46695945) is [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1CCc1cccs1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is IYIHZJCTAMOFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-14-10-19(15(2)27(14)8-7-17-4-3-9-32-17)22(28)13-31-24(30)20-12-23(29)26-21-11-16(25)5-6-18(20)21/h3-6,9-11,20H,7-8,12-13H2,1-2H3,(H,26,29).
What are the key properties of [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 46695945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).