ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate

C21H17FN2O4S — CID 46416498

IUPACethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C3CC(=O)Nc4cc(F)ccc43)ccc2s1
InChIInChI=1S/C21H17FN2O4S/c1-2-28-21(27)18-8-11-7-13(4-6-17(11)29-18)23-20(26)15-10-19(25)24-16-9-12(22)3-5-14(15)16/h3-9,15H,2,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyGSPJRFKEISNPMS-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.28
Rot. Bonds4

About ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate

ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 46416498) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID46416498
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Nameethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)C3CC(=O)Nc4cc(F)ccc43)ccc2s1
InChIInChI=1S/C21H17FN2O4S/c1-2-28-21(27)18-8-11-7-13(4-6-17(11)29-18)23-20(26)15-10-19(25)24-16-9-12(22)3-5-14(15)16/h3-9,15H,2,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyGSPJRFKEISNPMS-UHFFFAOYSA-N
XLogP4.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-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 ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 46416498) is ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)C3CC(=O)Nc4cc(F)ccc43)ccc2s1.
What is the InChIKey of ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GSPJRFKEISNPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c1-2-28-21(27)18-8-11-7-13(4-6-17(11)29-18)23-20(26)15-10-19(25)24-16-9-12(22)3-5-14(15)16/h3-9,15H,2,10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46416498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).