[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid

C22H15BN2O2S — CID 156901757

IUPAC[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C22H15BN2O2S/c26-23(27)16-12-10-15(11-13-16)22-24-19(14-6-2-1-3-7-14)21-20(25-22)17-8-4-5-9-18(17)28-21/h1-13,26-27H
InChIKeyRYBGHRHLNGJEKW-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.86
Rot. Bonds3

About [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid

[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid (PubChem CID 156901757) has the molecular formula C22H15BN2O2S and a molecular weight of 382.25 g/mol. Its IUPAC name is [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid
PubChem CID156901757
Molecular FormulaC22H15BN2O2S
Molecular Weight382.25 g/mol
Exact Mass382.09
IUPAC Name[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C22H15BN2O2S/c26-23(27)16-12-10-15(11-13-16)22-24-19(14-6-2-1-3-7-14)21-20(25-22)17-8-4-5-9-18(17)28-21/h1-13,26-27H
InChIKeyRYBGHRHLNGJEKW-UHFFFAOYSA-N
XLogP3.86
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-[4-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210482
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid?
The IUPAC name of [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid (CID 156901757) is [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid?
The canonical SMILES for [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid is OB(O)c1ccc(-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid?
The InChIKey is RYBGHRHLNGJEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BN2O2S/c26-23(27)16-12-10-15(11-13-16)22-24-19(14-6-2-1-3-7-14)21-20(25-22)17-8-4-5-9-18(17)28-21/h1-13,26-27H.
What are the key properties of [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid?
[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid has a molecular weight of 382.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 156901757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).