4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide

C21H17BrFN5OS — CID 164866882

IUPAC4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)C1CSc2cc(Br)ccc21
InChIInChI=1S/C21H17BrFN5OS/c1-27(17-9-30-18-5-10(22)3-4-11(17)18)21(29)13-6-12-14-8-25-28(2)19(14)20(24)26-16(12)7-15(13)23/h3-8,17H,9H2,1-2H3,(H2,24,26)
InChIKeyZAWRMRLLKKNVJO-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.52
Rot. Bonds2

About 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide

4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide (PubChem CID 164866882) has the molecular formula C21H17BrFN5OS and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
PubChem CID164866882
Molecular FormulaC21H17BrFN5OS
Molecular Weight486.37 g/mol
Exact Mass485.03
IUPAC Name4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)C1CSc2cc(Br)ccc21
InChIInChI=1S/C21H17BrFN5OS/c1-27(17-9-30-18-5-10(22)3-4-11(17)18)21(29)13-6-12-14-8-25-28(2)19(14)20(24)26-16(12)7-15(13)23/h3-8,17H,9H2,1-2H3,(H2,24,26)
InChIKeyZAWRMRLLKKNVJO-UHFFFAOYSA-N
XLogP4.52
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide (CID 164866882) is 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide is CN(C(=O)c1cc2c(cc1F)nc(N)c1c2cnn1C)C1CSc2cc(Br)ccc21.
What is the InChIKey of 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
The InChIKey is ZAWRMRLLKKNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5OS/c1-27(17-9-30-18-5-10(22)3-4-11(17)18)21(29)13-6-12-14-8-25-28(2)19(14)20(24)26-16(12)7-15(13)23/h3-8,17H,9H2,1-2H3,(H2,24,26).
What are the key properties of 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide?
4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide has a molecular weight of 486.37 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-bromo-2,3-dihydro-1-benzothiophen-3-yl)-7-fluoro-N,3-dimethylpyrazolo[5,4-c]quinoline-8-carboxamide is sourced from PubChem (CID 164866882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).