3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C23H27NO5S — CID 28559829

IUPAC3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C23H27NO5S/c1-6-29-23(27)18-13(3)24-16-11-12(2)17(22(26)28-4)21(25)20(16)19(18)14-7-9-15(30-5)10-8-14/h7-10,12,17,19,24H,6,11H2,1-5H3/t12-,17+,19-/m0/s1
InChIKeyUYCIPTOEAMTISB-WILYLXEWSA-N
MW429.54 g/mol
LogP3.58
Rot. Bonds5

About 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 28559829) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID28559829
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C23H27NO5S/c1-6-29-23(27)18-13(3)24-16-11-12(2)17(22(26)28-4)21(25)20(16)19(18)14-7-9-15(30-5)10-8-14/h7-10,12,17,19,24H,6,11H2,1-5H3/t12-,17+,19-/m0/s1
InChIKeyUYCIPTOEAMTISB-WILYLXEWSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559834
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28559802
3-O-ethyl 6-O-methyl (4R,6S,7R)-4-(4-bromophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51665842
3-O-ethyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666284
3-O-ethyl 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51420043
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048985
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
3-O-ethyl 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-naphthalen-2-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1094736
6-O-methyl 3-O-propyl (4R,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666424
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-4-(4-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705643
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6S,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706677
3-O-(2-ethoxyethyl) 6-O-methyl (4S,6R,7R)-4-(4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706674

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 28559829) is 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1.
What is the InChIKey of 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is UYCIPTOEAMTISB-WILYLXEWSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-6-29-23(27)18-13(3)24-16-11-12(2)17(22(26)28-4)21(25)20(16)19(18)14-7-9-15(30-5)10-8-14/h7-10,12,17,19,24H,6,11H2,1-5H3/t12-,17+,19-/m0/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 28559829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).