4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C28H17ClN2S — CID 126621565

IUPAC4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C28H17ClN2S/c29-22-16-14-20(15-17-22)26-25-23-8-4-5-9-24(23)32-28(25)31-27(30-26)21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-17H
InChIKeyKFWPIQQJILEGJM-UHFFFAOYSA-N
MW448.98 g/mol
LogP8.50
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 126621565) has the molecular formula C28H17ClN2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID126621565
Molecular FormulaC28H17ClN2S
Molecular Weight448.98 g/mol
Exact Mass448.08
IUPAC Name4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C28H17ClN2S/c29-22-16-14-20(15-17-22)26-25-23-8-4-5-9-24(23)32-28(25)31-27(30-26)21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-17H
InChIKeyKFWPIQQJILEGJM-UHFFFAOYSA-N
XLogP8.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489954
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
2-(4-phenylphenyl)-4-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 159508694
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489939
4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210705

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 126621565) is 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is Clc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KFWPIQQJILEGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2S/c29-22-16-14-20(15-17-22)26-25-23-8-4-5-9-24(23)32-28(25)31-27(30-26)21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-17H.
What are the key properties of 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 448.98 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 126621565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).