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

C22H27NO5S2 — CID 51667473

IUPAC3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1
InChIInChI=1S/C22H27NO5S2/c1-5-29-10-8-28-22(26)17-13(3)23-14-11-12(2)16(21(25)27-4)20(24)18(14)19(17)15-7-6-9-30-15/h6-7,9,12,16,19,23H,5,8,10-11H2,1-4H3/t12-,16+,19+/m1/s1
InChIKeyVQCAPNGENLQDQI-GFJSAUFNSA-N
MW449.59 g/mol
LogP3.66
Rot. Bonds7

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

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51667473) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51667473
Molecular FormulaC22H27NO5S2
Molecular Weight449.59 g/mol
Exact Mass449.13
IUPAC Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1
InChIInChI=1S/C22H27NO5S2/c1-5-29-10-8-28-22(26)17-13(3)23-14-11-12(2)16(21(25)27-4)20(24)18(14)19(17)15-7-6-9-30-15/h6-7,9,12,16,19,23H,5,8,10-11H2,1-4H3/t12-,16+,19+/m1/s1
InChIKeyVQCAPNGENLQDQI-GFJSAUFNSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

3-O-(2-ethylsulfanylethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158470
6-O-methyl 3-O-(2-propan-2-yloxyethyl) (4S,6R,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406737
6-O-methyl 3-O-(2-phenoxyethyl) (4S,6S,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124716852
6-O-methyl 3-O-(2-phenoxyethyl) (4S,6R,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51706538
6-O-methyl 3-O-(2-phenoxyethyl) 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 17379902
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-[(4-methoxyphenyl)methyl] 6-O-methyl (4S,6S,7S)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 124716641
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667396
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51671563
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719473
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-2,7-dimethyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719475
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7R)-2,7-dimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666527

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51667473) is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1.
What is the InChIKey of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is VQCAPNGENLQDQI-GFJSAUFNSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-5-29-10-8-28-22(26)17-13(3)23-14-11-12(2)16(21(25)27-4)20(24)18(14)19(17)15-7-6-9-30-15/h6-7,9,12,16,19,23H,5,8,10-11H2,1-4H3/t12-,16+,19+/m1/s1.
What are the key properties of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 449.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6S,7R)-2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51667473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).