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

C26H32N2O9S — CID 5244504

IUPAC3-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
SMILESCCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H32N2O9S/c1-6-36-18-12-15(11-17(23(18)29)28(33)34)21-20(26(32)37-8-9-38-7-2)14(4)27-16-10-13(3)19(25(31)35-5)24(30)22(16)21/h11-13,19,21,27,29H,6-10H2,1-5H3
InChIKeyUBFGCJJWQOWZEC-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.61
Rot. Bonds10

About 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

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 (PubChem CID 5244504) has the molecular formula C26H32N2O9S and a molecular weight of 548.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID5244504
Molecular FormulaC26H32N2O9S
Molecular Weight548.61 g/mol
Exact Mass548.18
IUPAC Name3-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
SMILESCCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H32N2O9S/c1-6-36-18-12-15(11-17(23(18)29)28(33)34)21-20(26(32)37-8-9-38-7-2)14(4)27-16-10-13(3)19(25(31)35-5)24(30)22(16)21/h11-13,19,21,27,29H,6-10H2,1-5H3
InChIKeyUBFGCJJWQOWZEC-UHFFFAOYSA-N
XLogP3.61
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51705449
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,6S,7S)-4-(3-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51467140
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 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,6S,7R)-2,7-dimethyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51392102
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 (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-ethyl 6-O-methyl (4S,6R,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28700806
3-O-ethyl 6-O-methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 4646779
3-O-ethyl 6-O-methyl (4S,6S,7S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51467113
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)C(C(=O)OC)C(C)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of 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?
The InChIKey is UBFGCJJWQOWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O9S/c1-6-36-18-12-15(11-17(23(18)29)28(33)34)21-20(26(32)37-8-9-38-7-2)14(4)27-16-10-13(3)19(25(31)35-5)24(30)22(16)21/h11-13,19,21,27,29H,6-10H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 548.61 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5244504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).