4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

C29H22N4OS — CID 68633120

IUPAC4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1CCc1cc2ccccc2s1
InChIInChI=1S/C29H22N4OS/c1-33-25-17-31-24-15-26(34-2)20(11-12-22-13-21-5-3-4-6-27(21)35-22)14-23(24)28(25)29(32-33)19-9-7-18(16-30)8-10-19/h3-10,13-15,17H,11-12H2,1-2H3
InChIKeyXAKYNUOKEWPCLI-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.67
Rot. Bonds5

About 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile

4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (PubChem CID 68633120) has the molecular formula C29H22N4OS and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
PubChem CID68633120
Molecular FormulaC29H22N4OS
Molecular Weight474.59 g/mol
Exact Mass474.15
IUPAC Name4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1CCc1cc2ccccc2s1
InChIInChI=1S/C29H22N4OS/c1-33-25-17-31-24-15-26(34-2)20(11-12-22-13-21-5-3-4-6-27(21)35-22)14-23(24)28(25)29(32-33)19-9-7-18(16-30)8-10-19/h3-10,13-15,17H,11-12H2,1-2H3
InChIKeyXAKYNUOKEWPCLI-UHFFFAOYSA-N
XLogP6.67
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile (CID 68633120) is 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1CCc1cc2ccccc2s1.
What is the InChIKey of 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
The InChIKey is XAKYNUOKEWPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4OS/c1-33-25-17-31-24-15-26(34-2)20(11-12-22-13-21-5-3-4-6-27(21)35-22)14-23(24)28(25)29(32-33)19-9-7-18(16-30)8-10-19/h3-10,13-15,17H,11-12H2,1-2H3.
What are the key properties of 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile?
4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile has a molecular weight of 474.59 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(1-benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 68633120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).