2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C28H17ClN2S — CID 118551559

IUPAC2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2c(n1)sc1ccccc12
InChIInChI=1S/C28H17ClN2S/c29-28-30-26(25-23-13-7-8-14-24(23)32-27(25)31-28)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19/h1-17H
InChIKeyWLQZYOYXZDBIQG-UHFFFAOYSA-N
MW448.98 g/mol
LogP8.50
Rot. Bonds3

About 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 118551559) has the molecular formula C28H17ClN2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID118551559
Molecular FormulaC28H17ClN2S
Molecular Weight448.98 g/mol
Exact Mass448.08
IUPAC Name2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2c(n1)sc1ccccc12
InChIInChI=1S/C28H17ClN2S/c29-28-30-26(25-23-13-7-8-14-24(23)32-27(25)31-28)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19/h1-17H
InChIKeyWLQZYOYXZDBIQG-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-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210819
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-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
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
CID 160658210
CID 160658210
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
2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551561
4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 126621565
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
4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489969
2-[3-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 122628846
2-(4-phenylphenyl)-4-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 118551559) is 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2c(n1)sc1ccccc12.
What is the InChIKey of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WLQZYOYXZDBIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN2S/c29-28-30-26(25-23-13-7-8-14-24(23)32-27(25)31-28)22-16-20(18-9-3-1-4-10-18)15-21(17-22)19-11-5-2-6-12-19/h1-17H.
What are the key properties of 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
2-chloro-4-(3,5-diphenylphenyl)-[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 2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 118551559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).