4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C23H16N2S — CID 121339088

IUPAC4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C23H16N2S/c1-15-11-13-16(14-12-15)20-22-21(18-9-5-6-10-19(18)26-22)25-23(24-20)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyYDEXJRJCOOVEHM-UHFFFAOYSA-N
MW352.46 g/mol
LogP6.49
Rot. Bonds2

About 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 121339088) has the molecular formula C23H16N2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID121339088
Molecular FormulaC23H16N2S
Molecular Weight352.46 g/mol
Exact Mass352.10
IUPAC Name4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1ccc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C23H16N2S/c1-15-11-13-16(14-12-15)20-22-21(18-9-5-6-10-19(18)26-22)25-23(24-20)17-7-3-2-4-8-17/h2-14H,1H3
InChIKeyYDEXJRJCOOVEHM-UHFFFAOYSA-N
XLogP6.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 56.49
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-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid
CID 156901757
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-[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
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
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-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 121339088) is 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1ccc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YDEXJRJCOOVEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2S/c1-15-11-13-16(14-12-15)20-22-21(18-9-5-6-10-19(18)26-22)25-23(24-20)17-7-3-2-4-8-17/h2-14H,1H3.
What are the key properties of 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 352.46 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 121339088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).