2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine

C26H15BrN2S — CID 166849546

IUPAC2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESBrc1cccc(-c2nc(-c3cccc4ccccc34)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C26H15BrN2S/c27-18-10-5-9-17(15-18)26-28-23(20-13-6-8-16-7-1-2-11-19(16)20)25-24(29-26)21-12-3-4-14-22(21)30-25/h1-15H
InChIKeyIARAEYPWMHZHMF-UHFFFAOYSA-N
MW467.39 g/mol
LogP8.09
Rot. Bonds2

About 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine

2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166849546) has the molecular formula C26H15BrN2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166849546
Molecular FormulaC26H15BrN2S
Molecular Weight467.39 g/mol
Exact Mass466.01
IUPAC Name2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESBrc1cccc(-c2nc(-c3cccc4ccccc34)c3sc4ccccc4c3n2)c1
InChIInChI=1S/C26H15BrN2S/c27-18-10-5-9-17(15-18)26-28-23(20-13-6-8-16-7-1-2-11-19(16)20)25-24(29-26)21-12-3-4-14-22(21)30-25/h1-15H
InChIKeyIARAEYPWMHZHMF-UHFFFAOYSA-N
XLogP8.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-4-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158178453
2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 134182667
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-naphthalen-1-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163820275
2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309503

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 166849546) is 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is Brc1cccc(-c2nc(-c3cccc4ccccc34)c3sc4ccccc4c3n2)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IARAEYPWMHZHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrN2S/c27-18-10-5-9-17(15-18)26-28-23(20-13-6-8-16-7-1-2-11-19(16)20)25-24(29-26)21-12-3-4-14-22(21)30-25/h1-15H.
What are the key properties of 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 467.39 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166849546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).