ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

C28H24FNO4S — CID 26314162

IUPACethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C28H24FNO4S/c1-2-34-28(33)26-21(23-9-6-14-35-23)15-22-25(27(26)32)20(17-10-12-18(29)13-11-17)16-24(31)30(22)19-7-4-3-5-8-19/h3-14,20-21,26H,2,15-16H2,1H3/t20-,21-,26+/m1/s1
InChIKeyIRAIJXTYUVMPEQ-YPCDYVTLSA-N
MW489.57 g/mol
LogP5.60
Rot. Bonds5

About ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate

ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (PubChem CID 26314162) has the molecular formula C28H24FNO4S and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
PubChem CID26314162
Molecular FormulaC28H24FNO4S
Molecular Weight489.57 g/mol
Exact Mass489.14
IUPAC Nameethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C28H24FNO4S/c1-2-34-28(33)26-21(23-9-6-14-35-23)15-22-25(27(26)32)20(17-10-12-18(29)13-11-17)16-24(31)30(22)19-7-4-3-5-8-19/h3-14,20-21,26H,2,15-16H2,1H3/t20-,21-,26+/m1/s1
InChIKeyIRAIJXTYUVMPEQ-YPCDYVTLSA-N
XLogP5.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate with MolForge

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Related Compounds

ethyl (4S,6S,7S)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 51506673
ethyl (4S,6R,7R)-4-(3-nitrophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 51506670
ethyl (4R,6S,7S)-4-(1,3-benzodioxol-5-yl)-2,5-dioxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 99988236
ethyl 1-(4-methylphenyl)-4-(3-nitrophenyl)-2,5-dioxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate
CID 5299161
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
diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068005
diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920214
diethyl (4R,6R,7S)-2-amino-4-(2-fluorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 6558713
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
diethyl (4S,6S,7R)-2-amino-4-(4-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068035
diethyl (4S,6S,7R)-2-amino-4-(3-chlorophenyl)-1-(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068131
diethyl (4S,6R,7R)-2-amino-4-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 99655021

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The IUPAC name of ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate (CID 26314162) is ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The canonical SMILES for ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)N(c1ccccc1)C(=O)C[C@@H]2c1ccc(F)cc1.
What is the InChIKey of ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
The InChIKey is IRAIJXTYUVMPEQ-YPCDYVTLSA-N. The full InChI is InChI=1S/C28H24FNO4S/c1-2-34-28(33)26-21(23-9-6-14-35-23)15-22-25(27(26)32)20(17-10-12-18(29)13-11-17)16-24(31)30(22)19-7-4-3-5-8-19/h3-14,20-21,26H,2,15-16H2,1H3/t20-,21-,26+/m1/s1.
What are the key properties of ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate?
ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6S,7S)-4-(4-fluorophenyl)-2,5-dioxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-6-carboxylate is sourced from PubChem (CID 26314162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).