ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate

C22H20F3NO3S — CID 2344132

IUPACethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1C(=O)CCC=C1N2
InChIInChI=1S/C22H20F3NO3S/c1-3-29-21(28)19-11(2)16-17(12-7-9-13(10-8-12)22(23,24)25)18-14(26-20(16)30-19)5-4-6-15(18)27/h5,7-10,17-18,26H,3-4,6H2,1-2H3/t17-,18-/m1/s1
InChIKeyLJTZZDMJVRLZOM-QZTJIDSGSA-N
MW435.47 g/mol
LogP5.67
Rot. Bonds3

About ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate

ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate (PubChem CID 2344132) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
PubChem CID2344132
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Nameethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1C)[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1C(=O)CCC=C1N2
InChIInChI=1S/C22H20F3NO3S/c1-3-29-21(28)19-11(2)16-17(12-7-9-13(10-8-12)22(23,24)25)18-14(26-20(16)30-19)5-4-6-15(18)27/h5,7-10,17-18,26H,3-4,6H2,1-2H3/t17-,18-/m1/s1
InChIKeyLJTZZDMJVRLZOM-QZTJIDSGSA-N
XLogP5.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4750732
ethyl (4R)-3-methyl-5-oxo-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate
CID 7118487
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4747969
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
ethyl 2-amino-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 135035188
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
methyl 2-methyl-5-oxo-4-thiophen-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4055941
ethyl 5-methyl-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3419670
butan-2-yl 2-methyl-5-oxo-4-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3668356
diethyl 2-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 71575871

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
The IUPAC name of ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate (CID 2344132) is ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate.
What is the SMILES notation for ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
The canonical SMILES for ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate is CCOC(=O)c1sc2c(c1C)[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1C(=O)CCC=C1N2.
What is the InChIKey of ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
The InChIKey is LJTZZDMJVRLZOM-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-3-29-21(28)19-11(2)16-17(12-7-9-13(10-8-12)22(23,24)25)18-14(26-20(16)30-19)5-4-6-15(18)27/h5,7-10,17-18,26H,3-4,6H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate?
ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR)-3-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4a,6,7,9-tetrahydro-4H-thieno[2,3-b]quinoline-2-carboxylate is sourced from PubChem (CID 2344132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).