2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H27NO6S — CID 3149807

IUPAC2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H27NO6S/c1-15-22(26(30)33-11-10-31-2)23(16-6-8-17(9-7-16)25(29)32-3)24-19(27-15)13-18(14-20(24)28)21-5-4-12-34-21/h4-9,12,18,23,27H,10-11,13-14H2,1-3H3
InChIKeyMIWPICCFXYYMAA-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.09
Rot. Bonds7

About 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3149807) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3149807
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H27NO6S/c1-15-22(26(30)33-11-10-31-2)23(16-6-8-17(9-7-16)25(29)32-3)24-19(27-15)13-18(14-20(24)28)21-5-4-12-34-21/h4-9,12,18,23,27H,10-11,13-14H2,1-3H3
InChIKeyMIWPICCFXYYMAA-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1313342
2-methoxyethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149783
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4525866
methyl (4S,7S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073336
methyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2898276
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
2-ethoxyethyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3146839
(4-methoxyphenyl)methyl (4R,7S)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262431
methyl (4R,7R)-2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1039590
2-methoxyethyl (4R,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055864
2-methoxyethyl (4S,7S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 29055862
2-methylpropyl (4S,7R)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073463

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3149807) is 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is MIWPICCFXYYMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-15-22(26(30)33-11-10-31-2)23(16-6-8-17(9-7-16)25(29)32-3)24-19(27-15)13-18(14-20(24)28)21-5-4-12-34-21/h4-9,12,18,23,27H,10-11,13-14H2,1-3H3.
What are the key properties of 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3149807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).