2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C44H26F2N4S — CID 144806362

IUPAC2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)nc3c2sc2cc(F)ccc23)cc1
InChIInChI=1S/C44H26F2N4S/c45-35-17-15-31(16-18-35)41-43-42(37-20-19-36(46)26-40(37)51-43)50-44(49-41)34-24-32(27-7-11-29(12-8-27)38-5-1-3-21-47-38)23-33(25-34)28-9-13-30(14-10-28)39-6-2-4-22-48-39/h1-26H
InChIKeySKZFWVYVMWTNQV-UHFFFAOYSA-N
MW680.78 g/mol
LogP11.91
Rot. Bonds6

About 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 144806362) has the molecular formula C44H26F2N4S and a molecular weight of 680.78 g/mol. Its IUPAC name is 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID144806362
Molecular FormulaC44H26F2N4S
Molecular Weight680.78 g/mol
Exact Mass680.18
IUPAC Name2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)nc3c2sc2cc(F)ccc23)cc1
InChIInChI=1S/C44H26F2N4S/c45-35-17-15-31(16-18-35)41-43-42(37-20-19-36(46)26-40(37)51-43)50-44(49-41)34-24-32(27-7-11-29(12-8-27)38-5-1-3-21-47-38)23-33(25-34)28-9-13-30(14-10-28)39-6-2-4-22-48-39/h1-26H
InChIKeySKZFWVYVMWTNQV-UHFFFAOYSA-N
XLogP11.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

(3-{(3r)-1-[4-(1-Benzothiophen-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-2-Methyl-1h-Pyrrolo[2,3-B]pyridin-1-Yl)acetonitrile
CID 51000424
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54581253
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54586115
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54586116
2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 60167814
7-Pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66550966
7-Pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 66551165
3-(4-Fluorophenyl)-7-(4-methylpyrimidin-5-yl)thieno[3,2-b]pyridine
CID 71544374
7-(4-Cyclopropylpyrimidin-5-yl)-3-(4-fluorophenyl)thieno[3,2-b]pyridine
CID 71544375
6-Phenyl-4-piperazin-1-yl-2-pyridin-4-yl-thieno[3,2-d]pyrimidine
CID 89596315
(2S)-1-N-[2-(3-fluoro-4-pyridinyl)-7-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
CID 89596430

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 144806362) is 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)nc3c2sc2cc(F)ccc23)cc1.
What is the InChIKey of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SKZFWVYVMWTNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F2N4S/c45-35-17-15-31(16-18-35)41-43-42(37-20-19-36(46)26-40(37)51-43)50-44(49-41)34-24-32(27-7-11-29(12-8-27)38-5-1-3-21-47-38)23-33(25-34)28-9-13-30(14-10-28)39-6-2-4-22-48-39/h1-26H.
What are the key properties of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 680.78 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-7-fluoro-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 144806362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).