2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole

C53H33N11S2 — CID 141113817

IUPAC2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
SMILESc1ccc(C2=C(c3cccs3)C(c3ccc4ccccc4n3)=C(c3ncc4[nH]cnc4n3)C(c3cnccn3)(c3cccc4ccccc34)C2(c2cn[nH]n2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C53H33N11S2/c1-2-14-34(15-3-1)47-46(42-22-11-27-65-42)45(39-24-23-33-13-5-7-19-37(33)60-39)48(50-56-28-40-49(62-50)58-31-57-40)52(43-29-54-25-26-55-43,36-18-10-16-32-12-4-6-17-35(32)36)53(47,44-30-59-64-63-44)51-61-38-20-8-9-21-41(38)66-51/h1-31H,(H,59,63,64)(H,56,57,58,62)
InChIKeySLHGXQOKSABXSQ-UHFFFAOYSA-N
MW888.06 g/mol
LogP11.14
Rot. Bonds8

About 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole

2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole (PubChem CID 141113817) has the molecular formula C53H33N11S2 and a molecular weight of 888.06 g/mol. Its IUPAC name is 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
PubChem CID141113817
Molecular FormulaC53H33N11S2
Molecular Weight888.06 g/mol
Exact Mass887.24
IUPAC Name2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
SMILESc1ccc(C2=C(c3cccs3)C(c3ccc4ccccc4n3)=C(c3ncc4[nH]cnc4n3)C(c3cnccn3)(c3cccc4ccccc34)C2(c2cn[nH]n2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C53H33N11S2/c1-2-14-34(15-3-1)47-46(42-22-11-27-65-42)45(39-24-23-33-13-5-7-19-37(33)60-39)48(50-56-28-40-49(62-50)58-31-57-40)52(43-29-54-25-26-55-43,36-18-10-16-32-12-4-6-17-35(32)36)53(47,44-30-59-64-63-44)51-61-38-20-8-9-21-41(38)66-51/h1-31H,(H,59,63,64)(H,56,57,58,62)
InChIKeySLHGXQOKSABXSQ-UHFFFAOYSA-N
XLogP11.14
TPSA147.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.06
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[6-(1-benzothiophen-2-yl)-2-naphthalen-1-yl-3-phenyl-2-pyrazin-2-yl-5-pyridin-2-yl-1-thiophen-2-yl-4H-pyrimidin-4-yl]quinoline
CID 141006567
2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
CID 141196526
4-pyridin-4-yl-2-thiophen-2-yl-5H-benzo[g][1,3,5]benzotriazepine
CID 23606775
2-[2-phenanthren-1-yl-1-phenyl-6-(7H-purin-2-yl)-5-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-3-pyren-1-yl-2-pyridazin-3-yl-4H-pyridin-3-yl]-1,3-oxazole
CID 141384381
2-quinolin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746769
4-phenyl-2-thiophen-2-ylquinoline
CID 8966250
7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
CID 141329829
2-quinolin-2-ylthieno[3,2-b]pyridine
CID 171365776
2-[[3-(3-pyrazin-2-ylphenyl)pyrazol-1-yl]methyl]-1,3-benzothiazole
CID 29254823
3-(1H-indazol-3-yl)-6-indolizin-1-yl-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-7-thiophen-2-ylisoquinoline
CID 140971019
N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine
CID 91964418
5,10-di(quinolin-2-yl)benzo[g]isoquinoline
CID 59183077

Frequently Asked Questions

What is the IUPAC name of 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole (CID 141113817) is 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole is c1ccc(C2=C(c3cccs3)C(c3ccc4ccccc4n3)=C(c3ncc4[nH]cnc4n3)C(c3cnccn3)(c3cccc4ccccc34)C2(c2cn[nH]n2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
The InChIKey is SLHGXQOKSABXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N11S2/c1-2-14-34(15-3-1)47-46(42-22-11-27-65-42)45(39-24-23-33-13-5-7-19-37(33)60-39)48(50-56-28-40-49(62-50)58-31-57-40)52(43-29-54-25-26-55-43,36-18-10-16-32-12-4-6-17-35(32)36)53(47,44-30-59-64-63-44)51-61-38-20-8-9-21-41(38)66-51/h1-31H,(H,59,63,64)(H,56,57,58,62).
What are the key properties of 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole?
2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole has a molecular weight of 888.06 g/mol, XLogP of 11.14, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 141113817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).