ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate

C33H34F3N5O4S — CID 169261579

About ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate

ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate (PubChem CID 169261579) has the molecular formula C33H34F3N5O4S and a molecular weight of 653.73 g/mol. Its IUPAC name is ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
• PubChem CID: 169261579
• Molecular Formula: C33H34F3N5O4S
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.23
• IUPAC Name: ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1cc(CN2Cc3[nH]c(=O)ccc3O[C@H](CC)C2)c2sccc2c1)c1cc(C(F)(F)F)c2c(nnn2C)c1C
• InChI: InChI=1S/C33H34F3N5O4S/c1-5-22-16-41(17-26-27(45-22)7-8-28(42)37-26)15-21-12-20(11-19-9-10-46-32(19)21)24(14-29(43)44-6-2)23-13-25(33(34,35)36)31-30(18(23)3)38-39-40(31)4/h7-13,22,24H,5-6,14-17H2,1-4H3,(H,37,42)/t22-,24?/m1/s1
• InChIKey: USHQTOXMYHVVMG-LETIRJCYSA-N
• XLogP: 6.46
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

The IUPAC name of ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate (CID 169261579) is ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

The canonical SMILES for ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate is CCOC(=O)CC(c1cc(CN2Cc3[nH]c(=O)ccc3O[C@H](CC)C2)c2sccc2c1)c1cc(C(F)(F)F)c2c(nnn2C)c1C.

What is the InChIKey of ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

The InChIKey is USHQTOXMYHVVMG-LETIRJCYSA-N. The full InChI is InChI=1S/C33H34F3N5O4S/c1-5-22-16-41(17-26-27(45-22)7-8-28(42)37-26)15-21-12-20(11-19-9-10-46-32(19)21)24(14-29(43)44-6-2)23-13-25(33(34,35)36)31-30(18(23)3)38-39-40(31)4/h7-13,22,24H,5-6,14-17H2,1-4H3,(H,37,42)/t22-,24?/m1/s1.

What are the key properties of ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate?

ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate has a molecular weight of 653.73 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1,4-dimethyl-7-(trifluoromethyl)benzotriazol-5-yl]-3-[7-[[(2R)-2-ethyl-7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-1-benzothiophen-5-yl]propanoate is sourced from PubChem (CID 169261579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).