4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C25H18FN2OS+ — CID 146815707

IUPAC4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2c3sc4ccccc4c3nc[n+]2C)c1C
InChIInChI=1S/C25H18FN2OS/c1-13-10-18-16-9-8-15(26)11-19(16)29-24(18)21(14(13)2)23-25-22(27-12-28(23)3)17-6-4-5-7-20(17)30-25/h4-12H,1-3H3/q+1
InChIKeyYNFFZLZSWIZJRX-UHFFFAOYSA-N
MW413.50 g/mol
LogP6.60
Rot. Bonds1

About 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium

4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 146815707) has the molecular formula C25H18FN2OS+ and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
PubChem CID146815707
Molecular FormulaC25H18FN2OS+
Molecular Weight413.50 g/mol
Exact Mass413.11
IUPAC Name4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1cc2c(oc3cc(F)ccc32)c(-c2c3sc4ccccc4c3nc[n+]2C)c1C
InChIInChI=1S/C25H18FN2OS/c1-13-10-18-16-9-8-15(26)11-19(16)29-24(18)21(14(13)2)23-25-22(27-12-28(23)3)17-6-4-5-7-20(17)30-25/h4-12H,1-3H3/q+1
InChIKeyYNFFZLZSWIZJRX-UHFFFAOYSA-N
XLogP6.60
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium with MolForge

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Related Compounds

4-Dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
CID 138736622
4-(7-Fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 147060504
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148018353
4-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 148072222
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148229630
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148256198
4-(7-Fluoro-3-methyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 148306739
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148488438
7-(Cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 148807256
2-[3-(4-Dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149171661
4-(7-Fluoro-3-methyldibenzofuran-4-yl)-3-methyl-7-propan-2-ylquinazolin-3-ium
CID 149571412
4-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 146815707) is 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1cc2c(oc3cc(F)ccc32)c(-c2c3sc4ccccc4c3nc[n+]2C)c1C.
What is the InChIKey of 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The InChIKey is YNFFZLZSWIZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN2OS/c1-13-10-18-16-9-8-15(26)11-19(16)29-24(18)21(14(13)2)23-25-22(27-12-28(23)3)17-6-4-5-7-20(17)30-25/h4-12H,1-3H3/q+1.
What are the key properties of 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 413.50 g/mol, XLogP of 6.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 146815707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).