2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole

C36H22N8OS2 — CID 141184149

IUPAC2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESc1coc(C2=C(c3cc4ccccc4nn3)N(c3cc4ccccc4s3)C(c3nc4ccncc4[nH]3)(c3nc4ccccc4s3)N2)c1
InChIInChI=1S/C36H22N8OS2/c1-3-10-23-21(8-1)18-26(43-42-23)33-32(28-12-7-17-45-28)41-36(34-38-24-15-16-37-20-27(24)39-34,35-40-25-11-4-6-14-30(25)47-35)44(33)31-19-22-9-2-5-13-29(22)46-31/h1-20,41H,(H,38,39)
InChIKeyHKWQWQVAOLACMX-UHFFFAOYSA-N
MW646.76 g/mol
LogP8.16
Rot. Bonds5

About 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole

2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole (PubChem CID 141184149) has the molecular formula C36H22N8OS2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
PubChem CID141184149
Molecular FormulaC36H22N8OS2
Molecular Weight646.76 g/mol
Exact Mass646.14
IUPAC Name2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESc1coc(C2=C(c3cc4ccccc4nn3)N(c3cc4ccccc4s3)C(c3nc4ccncc4[nH]3)(c3nc4ccccc4s3)N2)c1
InChIInChI=1S/C36H22N8OS2/c1-3-10-23-21(8-1)18-26(43-42-23)33-32(28-12-7-17-45-28)41-36(34-38-24-15-16-37-20-27(24)39-34,35-40-25-11-4-6-14-30(25)47-35)44(33)31-19-22-9-2-5-13-29(22)46-31/h1-20,41H,(H,38,39)
InChIKeyHKWQWQVAOLACMX-UHFFFAOYSA-N
XLogP8.16
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole with MolForge

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
2-[8-(1H-benzimidazol-2-yl)-1-(1-benzothiophen-2-yl)-2-(furan-2-yl)-6-indazol-1-yl-7H-purin-2-yl]-1,3-benzothiazole
CID 140979667
1-(1H-benzimidazol-2-yl)-1-(furan-2-yl)-1-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyridin-2-yl-1-pyrimidin-2-yl-4-quinolin-2-yl-5-thiophen-2-yl-3H-1,3-thiazole
CID 141169766
2-[7-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-5-(1H-pyrrol-2-yl)-3-quinazolin-2-yl-2-benzofuran-1-yl]-1,3-benzothiazole
CID 141340701
1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157251765
4-(3,5-dimethyl-2H-pyrrol-4-yl)-5-(4H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazole;5-(4H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-4-(5-methylthiophen-2-yl)-1,3-thiazole;5-(4H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-4-(3-phenylmethoxyphenyl)-1,3-thiazole;5-(4H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-4-quinolin-3-yl-1,3-thiazole;3-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-2-methylimidazo[1,2-a]pyridine-6-carbaldehyde
CID 157318987
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;furan;1H-imidazole;1H-indazole;1H-pyrazole;pyridine;1,3-thiazole;1H-1,2,4-triazole;1H-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 157399239
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;cinnoline;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;decakis(2-methylpropane);pyridine;pyrimidine
CID 157437168
2-N-(3H-benzimidazol-5-yl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;2-N-(furan-2-ylmethyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(2-morpholin-4-ylethyl)thieno[3,2-d]pyrimidine-2,4-diamine;4-N-(1H-indazol-5-yl)-2-N-(2-phenylethyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 157669786
1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);pyrazine;pyrazolo[1,5-a]pyrimidine;tris(pyridine);3H-pyrrole;1,3-thiazole;thiophene
CID 157693162
cumene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157748861
cumene;1,5-dimethyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-2H-pyrrole;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;4-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2H-pyrrole;3-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene;3-propan-2-ylthiophene;5-propan-2-yl-1,2,4-triazine
CID 158390410

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole (CID 141184149) is 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole is c1coc(C2=C(c3cc4ccccc4nn3)N(c3cc4ccccc4s3)C(c3nc4ccncc4[nH]3)(c3nc4ccccc4s3)N2)c1.
What is the InChIKey of 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole?
The InChIKey is HKWQWQVAOLACMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N8OS2/c1-3-10-23-21(8-1)18-26(43-42-23)33-32(28-12-7-17-45-28)41-36(34-38-24-15-16-37-20-27(24)39-34,35-40-25-11-4-6-14-30(25)47-35)44(33)31-19-22-9-2-5-13-29(22)46-31/h1-20,41H,(H,38,39).
What are the key properties of 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole?
2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole has a molecular weight of 646.76 g/mol, XLogP of 8.16, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 141184149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).