2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C35H21N3OS — CID 122628827

IUPAC2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6s5)c4)c3)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C35H21N3OS/c1-2-10-22(11-3-1)32-31-27-16-4-6-18-29(27)39-34(31)38-33(37-32)25-14-8-12-23(20-25)24-13-9-15-26(21-24)35-36-28-17-5-7-19-30(28)40-35/h1-21H
InChIKeyZFPWKNYCOZOJQZ-UHFFFAOYSA-N
MW531.64 g/mol
LogP9.65
Rot. Bonds4

About 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 122628827) has the molecular formula C35H21N3OS and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID122628827
Molecular FormulaC35H21N3OS
Molecular Weight531.64 g/mol
Exact Mass531.14
IUPAC Name2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6s5)c4)c3)nc3oc4ccccc4c23)cc1
InChIInChI=1S/C35H21N3OS/c1-2-10-22(11-3-1)32-31-27-16-4-6-18-29(27)39-34(31)38-33(37-32)25-14-8-12-23(20-25)24-13-9-15-26(21-24)35-36-28-17-5-7-19-30(28)40-35/h1-21H
InChIKeyZFPWKNYCOZOJQZ-UHFFFAOYSA-N
XLogP9.65
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122628828
2-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628772
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628766
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496
2-(3-phenylphenyl)-4-[4-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489587
4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628784
4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489496
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628767
4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 118229635
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[4-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 161158830

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 122628827) is 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6s5)c4)c3)nc3oc4ccccc4c23)cc1.
What is the InChIKey of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is ZFPWKNYCOZOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3OS/c1-2-10-22(11-3-1)32-31-27-16-4-6-18-29(27)39-34(31)38-33(37-32)25-14-8-12-23(20-25)24-13-9-15-26(21-24)35-36-28-17-5-7-19-30(28)40-35/h1-21H.
What are the key properties of 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 531.64 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,3-benzothiazol-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 122628827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).