2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole

C48H27N7S2 — CID 141050933

IUPAC2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole
SMILESc1ccc2nc(-c3nc(-c4nccc5ccccc45)nc4cc(-c5cc6ccccc6s5)c(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6s5)c34)ccc2c1
InChIInChI=1S/C48H27N7S2/c1-4-14-30-27(11-1)23-24-49-44(30)47-53-37-26-31(40-25-29-13-3-9-19-38(29)56-40)41(46-51-33-16-6-7-17-34(33)52-46)43(48-54-35-18-8-10-20-39(35)57-48)42(37)45(55-47)36-22-21-28-12-2-5-15-32(28)50-36/h1-26H,(H,51,52)
InChIKeyGEWFTKKJWLPDQI-UHFFFAOYSA-N
MW765.93 g/mol
LogP12.76
Rot. Bonds5

About 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole

2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole (PubChem CID 141050933) has the molecular formula C48H27N7S2 and a molecular weight of 765.93 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole
PubChem CID141050933
Molecular FormulaC48H27N7S2
Molecular Weight765.93 g/mol
Exact Mass765.18
IUPAC Name2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole
SMILESc1ccc2nc(-c3nc(-c4nccc5ccccc45)nc4cc(-c5cc6ccccc6s5)c(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6s5)c34)ccc2c1
InChIInChI=1S/C48H27N7S2/c1-4-14-30-27(11-1)23-24-49-44(30)47-53-37-26-31(40-25-29-13-3-9-19-38(29)56-40)41(46-51-33-16-6-7-17-34(33)52-46)43(48-54-35-18-8-10-20-39(35)57-48)42(37)45(55-47)36-22-21-28-12-2-5-15-32(28)50-36/h1-26H,(H,51,52)
InChIKeyGEWFTKKJWLPDQI-UHFFFAOYSA-N
XLogP12.76
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.93
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole with MolForge

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Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532390
N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532392
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-thiophen-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546291
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
CID 72546292
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546537
3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546776
2-[3-(1,10-Phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole
CID 59439662

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole (CID 141050933) is 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole is c1ccc2nc(-c3nc(-c4nccc5ccccc45)nc4cc(-c5cc6ccccc6s5)c(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6s5)c34)ccc2c1.
What is the InChIKey of 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole?
The InChIKey is GEWFTKKJWLPDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7S2/c1-4-14-30-27(11-1)23-24-49-44(30)47-53-37-26-31(40-25-29-13-3-9-19-38(29)56-40)41(46-51-33-16-6-7-17-34(33)52-46)43(48-54-35-18-8-10-20-39(35)57-48)42(37)45(55-47)36-22-21-28-12-2-5-15-32(28)50-36/h1-26H,(H,51,52).
What are the key properties of 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole?
2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole has a molecular weight of 765.93 g/mol, XLogP of 12.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 141050933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).