dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C25H25NO6S — CID 23861224

IUPACdimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1cccs1
InChIInChI=1S/C25H25NO6S/c1-13-19(24(28)31-3)22(18-6-5-11-33-18)21-17(26-13)12-16(20(23(21)27)25(29)32-4)14-7-9-15(30-2)10-8-14/h5-11,16,20,22,26H,12H2,1-4H3
InChIKeyLPLMWYVYDWRWKQ-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.69
Rot. Bonds5

About dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 23861224) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
PubChem CID23861224
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Namedimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1cccs1
InChIInChI=1S/C25H25NO6S/c1-13-19(24(28)31-3)22(18-6-5-11-33-18)21-17(26-13)12-16(20(23(21)27)25(29)32-4)14-7-9-15(30-2)10-8-14/h5-11,16,20,22,26H,12H2,1-4H3
InChIKeyLPLMWYVYDWRWKQ-UHFFFAOYSA-N
XLogP3.69
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
dimethyl (4S,6R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 979069
dimethyl (4S,6S,7R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51708511
dimethyl (4S,6R,7R)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6547040
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
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
dimethyl 4-(2,4-dichlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 23774951
dimethyl (4S,6R,7R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 98398836
diethyl (4S,6S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433484
diethyl (4R,6R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 1025019
diethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 2909877

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The IUPAC name of dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 23861224) is dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(c3ccc(OC)cc3)C2)C1c1cccs1.
What is the InChIKey of dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
The InChIKey is LPLMWYVYDWRWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-13-19(24(28)31-3)22(18-6-5-11-33-18)21-17(26-13)12-16(20(23(21)27)25(29)32-4)14-7-9-15(30-2)10-8-14/h5-11,16,20,22,26H,12H2,1-4H3.
What are the key properties of dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?
dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 467.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 23861224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).