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

C23H20F3NO3S — CID 2898375

IUPACmethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO3S/c1-12-19(22(29)30-2)20(13-5-7-15(8-6-13)23(24,25)26)21-16(27-12)10-14(11-17(21)28)18-4-3-9-31-18/h3-9,14,20,27H,10-11H2,1-2H3
InChIKeyFOXLSVCGCITMAQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.30
Rot. Bonds3

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

methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2898375) 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-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2898375
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Namemethyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO3S/c1-12-19(22(29)30-2)20(13-5-7-15(8-6-13)23(24,25)26)21-16(27-12)10-14(11-17(21)28)18-4-3-9-31-18/h3-9,14,20,27H,10-11H2,1-2H3
InChIKeyFOXLSVCGCITMAQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(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-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2898375) is methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(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-[4-(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-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FOXLSVCGCITMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-12-19(22(29)30-2)20(13-5-7-15(8-6-13)23(24,25)26)21-16(27-12)10-14(11-17(21)28)18-4-3-9-31-18/h3-9,14,20,27H,10-11H2,1-2H3.
What are the key properties of methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 2-methyl-5-oxo-7-thiophen-2-yl-4-[4-(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-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2898375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).