2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H32F3NO5S — CID 7910189

About 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7910189) has the molecular formula C30H32F3NO5S and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7910189
• Molecular Formula: C30H32F3NO5S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C30H32F3NO5S/c1-5-40-13-12-39-29(36)26-17(2)34-22-14-20(19-8-11-24(37-3)25(16-19)38-4)15-23(35)28(22)27(26)18-6-9-21(10-7-18)30(31,32)33/h6-11,16,20,26-27H,5,12-15H2,1-4H3/t20-,26?,27-/m0/s1
• InChIKey: KXRWXTBHXXIUBZ-AXFKQKATSA-N
• XLogP: 6.59
• TPSA: 74.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7910189) is 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCSCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is KXRWXTBHXXIUBZ-AXFKQKATSA-N. The full InChI is InChI=1S/C30H32F3NO5S/c1-5-40-13-12-39-29(36)26-17(2)34-22-14-20(19-8-11-24(37-3)25(16-19)38-4)15-23(35)28(22)27(26)18-6-9-21(10-7-18)30(31,32)33/h6-11,16,20,26-27H,5,12-15H2,1-4H3/t20-,26?,27-/m0/s1.

What are the key properties of 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 575.65 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanylethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7910189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).