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

C24H28N2O7S — CID 51392102

IUPAC3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-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]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O7S/c1-5-34-10-9-33-24(29)19-14(3)25-17-11-13(2)18(23(28)32-4)22(27)21(17)20(19)15-7-6-8-16(12-15)26(30)31/h6-8,12-13,18,20,25H,5,9-11H2,1-4H3/t13-,18+,20-/m1/s1
InChIKeyZAZVCFATRGNQGW-ORPRQENYSA-N
MW488.56 g/mol
LogP3.50
Rot. Bonds8

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

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51392102) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID51392102
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-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]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H28N2O7S/c1-5-34-10-9-33-24(29)19-14(3)25-17-11-13(2)18(23(28)32-4)22(27)21(17)20(19)15-7-6-8-16(12-15)26(30)31/h6-8,12-13,18,20,25H,5,9-11H2,1-4H3/t13-,18+,20-/m1/s1
InChIKeyZAZVCFATRGNQGW-ORPRQENYSA-N
XLogP3.50
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-(2-methoxyethyl) 6-O-methyl (4R,6R,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51406726
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-[(2S)-butan-2-yl] 6-O-methyl (4S,6R,7S)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736014
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3,4-dichlorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28718843
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 (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-(3-hydroxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51392096
3-O-cycloheptyl 6-O-methyl (4R,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6559511
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705505
3-O-(2-ethylsulfanylethyl) 6-O-methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5244504
3-O-(2-ethylsulfanylethyl) 6-O-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 5322737
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6R,7S)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28719075

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51392102) is 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-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 (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-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]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is ZAZVCFATRGNQGW-ORPRQENYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-5-34-10-9-33-24(29)19-14(3)25-17-11-13(2)18(23(28)32-4)22(27)21(17)20(19)15-7-6-8-16(12-15)26(30)31/h6-8,12-13,18,20,25H,5,9-11H2,1-4H3/t13-,18+,20-/m1/s1.
What are the key properties of 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 488.56 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51392102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).