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

C26H27NO6S — CID 51706538

IUPAC6-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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1
InChIInChI=1S/C26H27NO6S/c1-15-14-18-22(24(28)20(15)25(29)31-3)23(19-10-7-13-34-19)21(16(2)27-18)26(30)33-12-11-32-17-8-5-4-6-9-17/h4-10,13,15,20,23,27H,11-12,14H2,1-3H3/t15-,20+,23+/m0/s1
InChIKeyUTJUYUKLDGXRQS-UYGSHGSRSA-N
MW481.57 g/mol
LogP3.98
Rot. Bonds7

About 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

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 (PubChem CID 51706538) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID51706538
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name6-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
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1
InChIInChI=1S/C26H27NO6S/c1-15-14-18-22(24(28)20(15)25(29)31-3)23(19-10-7-13-34-19)21(16(2)27-18)26(30)33-12-11-32-17-8-5-4-6-9-17/h4-10,13,15,20,23,27H,11-12,14H2,1-3H3/t15-,20+,23+/m0/s1
InChIKeyUTJUYUKLDGXRQS-UYGSHGSRSA-N
XLogP3.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.98
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 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 with MolForge

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Related Compounds

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) 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 17379902
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-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51407123
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-[(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
6-O-methyl 3-O-(2-phenoxyethyl) (4R,6S,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048920
3-O-(2-methoxyethyl) 6-O-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158512
dimethyl (4S,6R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 99984107
dimethyl (4S,6R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6558526
6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1.
What is the InChIKey of 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?
The InChIKey is UTJUYUKLDGXRQS-UYGSHGSRSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-15-14-18-22(24(28)20(15)25(29)31-3)23(19-10-7-13-34-19)21(16(2)27-18)26(30)33-12-11-32-17-8-5-4-6-9-17/h4-10,13,15,20,23,27H,11-12,14H2,1-3H3/t15-,20+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 481.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51706538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).