[[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate

C26H27F2N3O5S2 — CID 177345973

About [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate

[[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate (PubChem CID 177345973) has the molecular formula C26H27F2N3O5S2 and a molecular weight of 563.65 g/mol. Its IUPAC name is [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate
• PubChem CID: 177345973
• Molecular Formula: C26H27F2N3O5S2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.14
• IUPAC Name: [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate
• SMILES: COc1cc2ncnc(OCc3cc(F)cc(S(C)=[NH2+])c3)c2cc1F.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
• InChI: InChI=1S/C17H15F2N3O2S.C9H12O3S/c1-23-16-7-15-13(6-14(16)19)17(22-9-21-15)24-8-10-3-11(18)5-12(4-10)25(2)20;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-7,9,20H,8H2,1-2H3;4-5H,1-3H3,(H,10,11,12)
• InChIKey: OSQIOMRFQOZAFQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate?

The IUPAC name of [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate (CID 177345973) is [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate is COc1cc2ncnc(OCc3cc(F)cc(S(C)=[NH2+])c3)c2cc1F.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.

What is the InChIKey of [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate?

The InChIKey is OSQIOMRFQOZAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S.C9H12O3S/c1-23-16-7-15-13(6-14(16)19)17(22-9-21-15)24-8-10-3-11(18)5-12(4-10)25(2)20;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-7,9,20H,8H2,1-2H3;4-5H,1-3H3,(H,10,11,12).

What are the key properties of [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate?

[[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate has a molecular weight of 563.65 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-fluoro-5-[(6-fluoro-7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-methyl-λ4-sulfanylidene]azanium;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 177345973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).