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

C26H32BrNO7S — CID 3573359

IUPAC3-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
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C26H32BrNO7S/c1-7-36-9-8-35-26(31)21-14(3)28-17-10-13(2)20(25(30)34-6)24(29)23(17)22(21)15-11-18(32-4)19(33-5)12-16(15)27/h11-13,20,22,28H,7-10H2,1-6H3
InChIKeyCOXGWAZPXVSFKV-UHFFFAOYSA-N
MW582.51 g/mol
LogP4.38
Rot. Bonds9

About 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

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 (PubChem CID 3573359) has the molecular formula C26H32BrNO7S and a molecular weight of 582.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID3573359
Molecular FormulaC26H32BrNO7S
Molecular Weight582.51 g/mol
Exact Mass581.11
IUPAC Name3-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
SMILESCCSCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C26H32BrNO7S/c1-7-36-9-8-35-26(31)21-14(3)28-17-10-13(2)20(25(30)34-6)24(29)23(17)22(21)15-11-18(32-4)19(33-5)12-16(15)27/h11-13,20,22,28H,7-10H2,1-6H3
InChIKeyCOXGWAZPXVSFKV-UHFFFAOYSA-N
XLogP4.38
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.51
LogP ≤ 54.38
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'}

Analyze 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 with MolForge

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Related Compounds

3-O-(2-ethylsulfanylethyl) 6-O-methyl (4S,6S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 92853545
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 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,7R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51671565
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 (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-(2-ethylsulfanylethyl) 6-O-methyl (4R,6R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99736644
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 (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,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 (4S,6R,7S)-2,7-dimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99735812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 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?
The InChIKey is COXGWAZPXVSFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrNO7S/c1-7-36-9-8-35-26(31)21-14(3)28-17-10-13(2)20(25(30)34-6)24(29)23(17)22(21)15-11-18(32-4)19(33-5)12-16(15)27/h11-13,20,22,28H,7-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 582.51 g/mol, XLogP of 4.38, 9 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 4-(2-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 3573359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).