2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

C23H15FN3OS+ — CID 153464743

IUPAC2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1c2sc3ccccc3c2nc[n+]1C
InChIInChI=1S/C23H15FN3OS/c1-12-7-8-13-14-9-10-17(24)26-23(14)28-21(13)18(12)20-22-19(25-11-27(20)2)15-5-3-4-6-16(15)29-22/h3-11H,1-2H3/q+1
InChIKeyZYJQFNWRLWGGNQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.68
Rot. Bonds1

About 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine

2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464743) has the molecular formula C23H15FN3OS+ and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464743
Molecular FormulaC23H15FN3OS+
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)ccc32)c1-c1c2sc3ccccc3c2nc[n+]1C
InChIInChI=1S/C23H15FN3OS/c1-12-7-8-13-14-9-10-17(24)26-23(14)28-21(13)18(12)20-22-19(25-11-27(20)2)15-5-3-4-6-16(15)29-22/h3-11H,1-2H3/q+1
InChIKeyZYJQFNWRLWGGNQ-UHFFFAOYSA-N
XLogP5.68
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
3-methyl-4-(2-methyl-5-propan-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920866
3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822430
3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 140920884
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
CID 140827664
3-methyl-4-(2-methylnaphthalen-1-yl)benzo[h]quinazolin-3-ium
CID 176812281
2-fluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464529
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
20-methyl-21-(1-methylpyridin-1-ium-2-yl)-23-oxa-25-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 171051736
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464743) is 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1c2sc3ccccc3c2nc[n+]1C.
What is the InChIKey of 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZYJQFNWRLWGGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN3OS/c1-12-7-8-13-14-9-10-17(24)26-23(14)28-21(13)18(12)20-22-19(25-11-27(20)2)15-5-3-4-6-16(15)29-22/h3-11H,1-2H3/q+1.
What are the key properties of 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine?
2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 400.46 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).