ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C22H20FNO4S — CID 7343081

IUPACethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F
InChIInChI=1S/C22H20FNO4S/c1-2-28-22(27)20-14(17-8-5-9-29-17)10-16-19(21(20)26)13(11-18(25)24-16)12-6-3-4-7-15(12)23/h3-9,13-14,20H,2,10-11H2,1H3,(H,24,25)/t13-,14-,20+/m0/s1
InChIKeyVQLUNLWKGFGGOT-PJSUUKDQSA-N
MW413.47 g/mol
LogP3.68
Rot. Bonds4

About ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 7343081) has the molecular formula C22H20FNO4S and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID7343081
Molecular FormulaC22H20FNO4S
Molecular Weight413.47 g/mol
Exact Mass413.11
IUPAC Nameethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F
InChIInChI=1S/C22H20FNO4S/c1-2-28-22(27)20-14(17-8-5-9-29-17)10-16-19(21(20)26)13(11-18(25)24-16)12-6-3-4-7-15(12)23/h3-9,13-14,20H,2,10-11H2,1H3,(H,24,25)/t13-,14-,20+/m0/s1
InChIKeyVQLUNLWKGFGGOT-PJSUUKDQSA-N
XLogP3.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate with MolForge

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Related Compounds

ethyl (4R,6R,7S)-4-(2-fluorophenyl)-7-(furan-2-yl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7343093
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708508
ethyl (4R,6R,7R)-4-(4-ethylphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331275
ethyl (4R,6S,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314062
ethyl (4R,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 26314608
ethyl (4S,6S,7R)-4-(4-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331254
diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708515
ethyl 1-(2-fluorophenyl)-4-(2-methoxyphenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 5300109
dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98398836
ethyl (4S,6R,7R)-4-(3-fluorophenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7335796
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
ethyl 4-(2,3-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 5299173

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 7343081) is ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F.
What is the InChIKey of ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is VQLUNLWKGFGGOT-PJSUUKDQSA-N. The full InChI is InChI=1S/C22H20FNO4S/c1-2-28-22(27)20-14(17-8-5-9-29-17)10-16-19(21(20)26)13(11-18(25)24-16)12-6-3-4-7-15(12)23/h3-9,13-14,20H,2,10-11H2,1H3,(H,24,25)/t13-,14-,20+/m0/s1.
What are the key properties of ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6R,7R)-4-(2-fluorophenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 7343081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).