2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one

C22H17FN4O2S — CID 53492050

IUPAC2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
SMILESCOc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(-c3cccnc3F)ccc1S2
InChIInChI=1S/C22H17FN4O2S/c1-27-20(28)22(26-21(27)24)15-10-12(14-4-3-9-25-19(14)23)5-7-17(15)30-18-8-6-13(29-2)11-16(18)22/h3-11H,1-2H3,(H2,24,26)
InChIKeyPBMXYVWNWYGXGW-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.39
Rot. Bonds2

About 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one

2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one (PubChem CID 53492050) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one.

Molecular Properties

Compound Name2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
PubChem CID53492050
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one
SMILESCOc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(-c3cccnc3F)ccc1S2
InChIInChI=1S/C22H17FN4O2S/c1-27-20(28)22(26-21(27)24)15-10-12(14-4-3-9-25-19(14)23)5-7-17(15)30-18-8-6-13(29-2)11-16(18)22/h3-11H,1-2H3,(H2,24,26)
InChIKeyPBMXYVWNWYGXGW-UHFFFAOYSA-N
XLogP3.39
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
The IUPAC name of 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one (CID 53492050) is 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one.
What is the SMILES notation for 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
The canonical SMILES for 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one is COc1ccc2c(c1)C1(N=C(N)N(C)C1=O)c1cc(-c3cccnc3F)ccc1S2.
What is the InChIKey of 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
The InChIKey is PBMXYVWNWYGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-27-20(28)22(26-21(27)24)15-10-12(14-4-3-9-25-19(14)23)5-7-17(15)30-18-8-6-13(29-2)11-16(18)22/h3-11H,1-2H3,(H2,24,26).
What are the key properties of 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one?
2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one has a molecular weight of 420.47 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2'-(2-fluoro-3-pyridinyl)-7'-methoxy-3-methylspiro[imidazole-5,9'-thioxanthene]-4-one is sourced from PubChem (CID 53492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).