ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate

C26H38BNO7S — CID 71028306

About ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate

ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate (PubChem CID 71028306) has the molecular formula C26H38BNO7S and a molecular weight of 519.47 g/mol. Its IUPAC name is ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
• PubChem CID: 71028306
• Molecular Formula: C26H38BNO7S
• Molecular Weight: 519.47 g/mol
• Exact Mass: 519.25
• IUPAC Name: ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](COSC)C(C)(C)C)c2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc2c1=O
• InChI: InChI=1S/C26H38BNO7S/c1-11-32-23(30)17-14-28(21(15-33-36-10)24(2,3)4)19-13-20(31-9)18(12-16(19)22(17)29)27-34-25(5,6)26(7,8)35-27/h12-14,21H,11,15H2,1-10H3/t21-/m1/s1
• InChIKey: CEUOEIUQNMMVPV-OAQYLSRUSA-N
• XLogP: 4.37
• TPSA: 85.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate (CID 71028306) is ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate is CCOC(=O)c1cn([C@H](COSC)C(C)(C)C)c2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc2c1=O.

What is the InChIKey of ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

The InChIKey is CEUOEIUQNMMVPV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H38BNO7S/c1-11-32-23(30)17-14-28(21(15-33-36-10)24(2,3)4)19-13-20(31-9)18(12-16(19)22(17)29)27-34-25(5,6)26(7,8)35-27/h12-14,21H,11,15H2,1-10H3/t21-/m1/s1.

What are the key properties of ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate?

ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate has a molecular weight of 519.47 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-3,3-dimethyl-1-methylsulfanyloxybutan-2-yl]-7-methoxy-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carboxylate is sourced from PubChem (CID 71028306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).