[6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium

C27H31BClN3O6S — CID 174074766

About [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium

[6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium (PubChem CID 174074766) has the molecular formula C27H31BClN3O6S and a molecular weight of 571.89 g/mol. Its IUPAC name is [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium.

Molecular Properties

• Compound Name: [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium
• PubChem CID: 174074766
• Molecular Formula: C27H31BClN3O6S
• Molecular Weight: 571.89 g/mol
• Exact Mass: 571.17
• IUPAC Name: [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium
• SMILES: COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Nc1c([S+]([O-])N2CCOCC2)cnc2ccc(Cl)cc12
• InChI: InChI=1S/C27H31BClN3O6S/c1-26(2)27(3,4)38-28(37-26)17-6-8-22(20(14-17)25(33)35-5)31-24-19-15-18(29)7-9-21(19)30-16-23(24)39(34)32-10-12-36-13-11-32/h6-9,14-16H,10-13H2,1-5H3,(H,30,31)
• InChIKey: RHBKWRQCEDLJPY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.89
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium?

The IUPAC name of [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium (CID 174074766) is [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium.

What is the SMILES notation for [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium?

The canonical SMILES for [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Nc1c([S+]([O-])N2CCOCC2)cnc2ccc(Cl)cc12.

What is the InChIKey of [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium?

The InChIKey is RHBKWRQCEDLJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BClN3O6S/c1-26(2)27(3,4)38-28(37-26)17-6-8-22(20(14-17)25(33)35-5)31-24-19-15-18(29)7-9-21(19)30-16-23(24)39(34)32-10-12-36-13-11-32/h6-9,14-16H,10-13H2,1-5H3,(H,30,31).

What are the key properties of [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium?

[6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium has a molecular weight of 571.89 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[2-methoxycarbonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]quinolin-3-yl]-morpholin-4-yl-oxidosulfanium is sourced from PubChem (CID 174074766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).