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

C28H31NO5S — CID 28719475

IUPAC3-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
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc12
InChIInChI=1S/C28H31NO5S/c1-5-35-14-13-34-28(32)23-17(3)29-21-15-16(2)22(27(31)33-4)26(30)25(21)24(23)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,16,22,24,29H,5,13-15H2,1-4H3/t16-,22+,24-/m0/s1
InChIKeyZVYXALBLXASFEL-IGUJJWBZSA-N
MW493.63 g/mol
LogP4.75
Rot. Bonds7

About 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

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 (PubChem CID 28719475) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID28719475
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name3-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
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc12
InChIInChI=1S/C28H31NO5S/c1-5-35-14-13-34-28(32)23-17(3)29-21-15-16(2)22(27(31)33-4)26(30)25(21)24(23)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,16,22,24,29H,5,13-15H2,1-4H3/t16-,22+,24-/m0/s1
InChIKeyZVYXALBLXASFEL-IGUJJWBZSA-N
XLogP4.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,6R,7S)-2,7-dimethyl-4-naphthalen-1-yl-5-oxo-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 (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,6S,7R)-2,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666273
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735812
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-4-(2,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719202
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,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-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
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
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 (4R,6S,7R)-4-(2,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51666542
3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(2-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3573359
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-2,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 100874250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is ZVYXALBLXASFEL-IGUJJWBZSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-5-35-14-13-34-28(32)23-17(3)29-21-15-16(2)22(27(31)33-4)26(30)25(21)24(23)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,16,22,24,29H,5,13-15H2,1-4H3/t16-,22+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.63 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 28719475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).