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

C22H13ClN2S — CID 170212449

IUPAC4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1sc1ccccc12
InChIInChI=1S/C22H13ClN2S/c23-21-20-19(17-8-4-5-9-18(17)26-20)24-22(25-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKeyYFJQXOWZFKCUGL-UHFFFAOYSA-N
MW372.88 g/mol
LogP6.83
Rot. Bonds2

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

4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170212449) has the molecular formula C22H13ClN2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170212449
Molecular FormulaC22H13ClN2S
Molecular Weight372.88 g/mol
Exact Mass372.05
IUPAC Name4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1sc1ccccc12
InChIInChI=1S/C22H13ClN2S/c23-21-20-19(17-8-4-5-9-18(17)26-20)24-22(25-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H
InChIKeyYFJQXOWZFKCUGL-UHFFFAOYSA-N
XLogP6.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[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-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
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
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
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-[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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170212449) is 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1sc1ccccc12.
What is the InChIKey of 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YFJQXOWZFKCUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2S/c23-21-20-19(17-8-4-5-9-18(17)26-20)24-22(25-21)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H.
What are the key properties of 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 372.88 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170212449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).