diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C26H29NO5S2 — CID 51708515

IUPACdiethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C26H29NO5S2/c1-4-9-16-22(26(30)32-6-3)23(19-11-8-13-34-19)21-17(27-16)14-15(18-10-7-12-33-18)20(24(21)28)25(29)31-5-2/h7-8,10-13,15,20,23,27H,4-6,9,14H2,1-3H3/t15-,20+,23+/m1/s1
InChIKeyRHMGQKDHCDYNTO-XLHILCRZSA-N
MW499.65 g/mol
LogP5.30
Rot. Bonds8

About diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51708515) has the molecular formula C26H29NO5S2 and a molecular weight of 499.65 g/mol. Its IUPAC name is diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51708515
Molecular FormulaC26H29NO5S2
Molecular Weight499.65 g/mol
Exact Mass499.15
IUPAC Namediethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1
InChIInChI=1S/C26H29NO5S2/c1-4-9-16-22(26(30)32-6-3)23(19-11-8-13-34-19)21-17(27-16)14-15(18-10-7-12-33-18)20(24(21)28)25(29)31-5-2/h7-8,10-13,15,20,23,27H,4-6,9,14H2,1-3H3/t15-,20+,23+/m1/s1
InChIKeyRHMGQKDHCDYNTO-XLHILCRZSA-N
XLogP5.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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)-5-oxo-2-propyl-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708508
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
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
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,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 (4R,6R,7R)-4-(4-ethylphenyl)-2,5-dioxo-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7331275
dimethyl (4S,6R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99984107
dimethyl (4S,6R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558526
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 (4S,6S,7S)-4-(2-fluorophenyl)-7-methyl-5-oxo-2-propyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51691277

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 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) is diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)C2=C(C[C@H](c3cccs3)[C@H](C(=O)OCC)C2=O)N1.
What is the InChIKey of diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is RHMGQKDHCDYNTO-XLHILCRZSA-N. The full InChI is InChI=1S/C26H29NO5S2/c1-4-9-16-22(26(30)32-6-3)23(19-11-8-13-34-19)21-17(27-16)14-15(18-10-7-12-33-18)20(24(21)28)25(29)31-5-2/h7-8,10-13,15,20,23,27H,4-6,9,14H2,1-3H3/t15-,20+,23+/m1/s1.
What are the key properties of diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 499.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,6S,7S)-5-oxo-2-propyl-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51708515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).