ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate

C35H38F3N3O6S — CID 158804928

About ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate

ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate (PubChem CID 158804928) has the molecular formula C35H38F3N3O6S and a molecular weight of 685.76 g/mol. Its IUPAC name is ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate
• PubChem CID: 158804928
• Molecular Formula: C35H38F3N3O6S
• Molecular Weight: 685.76 g/mol
• Exact Mass: 685.24
• IUPAC Name: ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate
• SMILES: CCCC(=O)Cc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H](C(=O)OC(C)(C)C)C(C)C)cn1
• InChI: InChI=1S/C35H38F3N3O6S/c1-8-10-22(42)14-21-15-23(31-40-28(18-48-31)35(36,37)38)25(16-39-21)20-11-12-27-24(13-20)30(43)26(32(44)46-9-2)17-41(27)29(19(3)4)33(45)47-34(5,6)7/h11-13,15-19,29H,8-10,14H2,1-7H3/t29-/m0/s1
• InChIKey: ITYMDXKUOKJFTR-LJAQVGFWSA-N
• XLogP: 7.83
• TPSA: 117.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.76
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate (CID 158804928) is ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate is CCCC(=O)Cc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@H](C(=O)OC(C)(C)C)C(C)C)cn1.

What is the InChIKey of ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate?

The InChIKey is ITYMDXKUOKJFTR-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38F3N3O6S/c1-8-10-22(42)14-21-15-23(31-40-28(18-48-31)35(36,37)38)25(16-39-21)20-11-12-27-24(13-20)30(43)26(32(44)46-9-2)17-41(27)29(19(3)4)33(45)47-34(5,6)7/h11-13,15-19,29H,8-10,14H2,1-7H3/t29-/m0/s1.

What are the key properties of ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate?

ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate has a molecular weight of 685.76 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-oxo-6-[6-(2-oxopentyl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]quinoline-3-carboxylate is sourced from PubChem (CID 158804928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).