7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C22H22FN2S+ — CID 147691518

IUPAC7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccccc1-c1c2sc3c(CC(C)C)c(F)ccc3c2nc[n+]1C
InChIInChI=1S/C22H22FN2S/c1-13(2)11-17-18(23)10-9-16-19-22(26-21(16)17)20(25(4)12-24-19)15-8-6-5-7-14(15)3/h5-10,12-13H,11H2,1-4H3/q+1
InChIKeyALWUZFGPLDRHJW-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.59
Rot. Bonds3

About 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 147691518) has the molecular formula C22H22FN2S+ and a molecular weight of 365.50 g/mol. Its IUPAC name is 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

Compound Name7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
PubChem CID147691518
Molecular FormulaC22H22FN2S+
Molecular Weight365.50 g/mol
Exact Mass365.15
IUPAC Name7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
SMILESCc1ccccc1-c1c2sc3c(CC(C)C)c(F)ccc3c2nc[n+]1C
InChIInChI=1S/C22H22FN2S/c1-13(2)11-17-18(23)10-9-16-19-22(26-21(16)17)20(25(4)12-24-19)15-8-6-5-7-14(15)3/h5-10,12-13H,11H2,1-4H3/q+1
InChIKeyALWUZFGPLDRHJW-UHFFFAOYSA-N
XLogP5.59
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
4-Aminobenzothienopyrimidine
CID 10104270
8-Fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826265
7-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 56666922
N-[(1S)-1-phenylethyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 10494804
4-(4-Methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 57394636
6-Cyclohexyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 141760836
3-(4-Fluorophenyl)-7-(4-methylpyrimidin-5-yl)thieno[3,2-b]pyridine
CID 71544374
7-(4-Cyclopropylpyrimidin-5-yl)-3-(4-fluorophenyl)thieno[3,2-b]pyridine
CID 71544375
4-(5-fluoro-2-methylphenyl)-6-phenyl-N-propan-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 49786767
N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 21137158

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The IUPAC name of 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 147691518) is 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.
What is the SMILES notation for 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The canonical SMILES for 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1ccccc1-c1c2sc3c(CC(C)C)c(F)ccc3c2nc[n+]1C.
What is the InChIKey of 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
The InChIKey is ALWUZFGPLDRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN2S/c1-13(2)11-17-18(23)10-9-16-19-22(26-21(16)17)20(25(4)12-24-19)15-8-6-5-7-14(15)3/h5-10,12-13H,11H2,1-4H3/q+1.
What are the key properties of 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?
7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 365.50 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-4-(2-methylphenyl)-6-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 147691518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).