methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H20F3NO3S — CID 2944582

IUPACmethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3NO3S/c1-12-19(22(29)30-2)20(14-6-3-4-7-15(14)23(24,25)26)21-16(27-12)10-13(11-17(21)28)18-8-5-9-31-18/h3-9,13,20,27H,10-11H2,1-2H3
InChIKeyALEVSAGTMVIFJA-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.30
Rot. Bonds3

About methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2944582) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2944582
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Namemethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H20F3NO3S/c1-12-19(22(29)30-2)20(14-6-3-4-7-15(14)23(24,25)26)21-16(27-12)10-13(11-17(21)28)18-8-5-9-31-18/h3-9,13,20,27H,10-11H2,1-2H3
InChIKeyALEVSAGTMVIFJA-UHFFFAOYSA-N
XLogP5.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R,7S)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073333
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 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149783
methyl (4S,7S)-2-methyl-5-oxo-7-thiophen-2-yl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043768
ethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149766
methyl (4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049412
methyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2944263
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 (4R,7R)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043628
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2944582) is methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ALEVSAGTMVIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-12-19(22(29)30-2)20(14-6-3-4-7-15(14)23(24,25)26)21-16(27-12)10-13(11-17(21)28)18-8-5-9-31-18/h3-9,13,20,27H,10-11H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2944582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).