2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole

C28H17N5S — CID 58412288

IUPAC2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole
SMILESc1ccc2ncc(-c3ccc4ncc5[nH]nc(-c6ccc(-c7nccs7)cc6)c5c4c3)cc2c1
InChIInChI=1S/C28H17N5S/c1-2-4-23-20(3-1)13-21(15-30-23)19-9-10-24-22(14-19)26-25(16-31-24)32-33-27(26)17-5-7-18(8-6-17)28-29-11-12-34-28/h1-16H,(H,32,33)
InChIKeyAJDLUGUSELFQPZ-UHFFFAOYSA-N
MW455.55 g/mol
LogP7.12
Rot. Bonds3

About 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole

2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole (PubChem CID 58412288) has the molecular formula C28H17N5S and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole
PubChem CID58412288
Molecular FormulaC28H17N5S
Molecular Weight455.55 g/mol
Exact Mass455.12
IUPAC Name2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole
SMILESc1ccc2ncc(-c3ccc4ncc5[nH]nc(-c6ccc(-c7nccs7)cc6)c5c4c3)cc2c1
InChIInChI=1S/C28H17N5S/c1-2-4-23-20(3-1)13-21(15-30-23)19-9-10-24-22(14-19)26-25(16-31-24)32-33-27(26)17-5-7-18(8-6-17)28-29-11-12-34-28/h1-16H,(H,32,33)
InChIKeyAJDLUGUSELFQPZ-UHFFFAOYSA-N
XLogP7.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole (CID 58412288) is 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole is c1ccc2ncc(-c3ccc4ncc5[nH]nc(-c6ccc(-c7nccs7)cc6)c5c4c3)cc2c1.
What is the InChIKey of 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole?
The InChIKey is AJDLUGUSELFQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5S/c1-2-4-23-20(3-1)13-21(15-30-23)19-9-10-24-22(14-19)26-25(16-31-24)32-33-27(26)17-5-7-18(8-6-17)28-29-11-12-34-28/h1-16H,(H,32,33).
What are the key properties of 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole?
2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole has a molecular weight of 455.55 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole is sourced from PubChem (CID 58412288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).