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

C28H30FNO5S — CID 51708508

IUPACdiethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C28H30FNO5S/c1-4-10-19-25(28(33)35-6-3)22(16-11-7-8-12-18(16)29)24-20(30-19)15-17(21-13-9-14-36-21)23(26(24)31)27(32)34-5-2/h7-9,11-14,17,22-23,30H,4-6,10,15H2,1-3H3/t17-,22+,23+/m1/s1
InChIKeyCSRXMRIKQNNVHE-VSDWSMLSSA-N
MW511.62 g/mol
LogP5.38
Rot. Bonds8

About 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

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 (PubChem CID 51708508) has the molecular formula C28H30FNO5S and a molecular weight of 511.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51708508
Molecular FormulaC28H30FNO5S
Molecular Weight511.62 g/mol
Exact Mass511.18
IUPAC Namediethyl (4S,6S,7S)-4-(2-fluorophenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C28H30FNO5S/c1-4-10-19-25(28(33)35-6-3)22(16-11-7-8-12-18(16)29)24-20(30-19)15-17(21-13-9-14-36-21)23(26(24)31)27(32)34-5-2/h7-9,11-14,17,22-23,30H,4-6,10,15H2,1-3H3/t17-,22+,23+/m1/s1
InChIKeyCSRXMRIKQNNVHE-VSDWSMLSSA-N
XLogP5.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
diethyl (4R,6S,7S)-5-oxo-2-propyl-4-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708500
diethyl (4S,6R,7R)-5-oxo-2-propyl-4-pyridin-2-yl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558510
diethyl (4S,6S,7S)-4-(2-fluorophenyl)-7-methyl-5-oxo-2-propyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51691277
diethyl (4R,6R,7R)-4-(4-methylsulfanylphenyl)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98398819
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
diethyl (4R,6S,7R)-5-oxo-7-phenyl-2-propyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689618
ethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149766
diethyl (4S,6S,7S)-5-oxo-7-phenyl-2-propyl-4-thiophen-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51689621
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2F)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1.
What is the InChIKey of 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?
The InChIKey is CSRXMRIKQNNVHE-VSDWSMLSSA-N. The full InChI is InChI=1S/C28H30FNO5S/c1-4-10-19-25(28(33)35-6-3)22(16-11-7-8-12-18(16)29)24-20(30-19)15-17(21-13-9-14-36-21)23(26(24)31)27(32)34-5-2/h7-9,11-14,17,22-23,30H,4-6,10,15H2,1-3H3/t17-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 511.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51708508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).