9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one

C21H19BrN2O2S — CID 67446576

IUPAC9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCC(C)(CN)c1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C21H19BrN2O2S/c1-21(2,10-23)12-5-3-11(4-6-12)16-15(25)9-14(22)18-17(16)13-7-8-27-19(13)20(26)24-18/h3-9,25H,10,23H2,1-2H3,(H,24,26)
InChIKeyHKKPCLDSLIZWJM-UHFFFAOYSA-N
MW443.37 g/mol
LogP5.11
Rot. Bonds3

About 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one

9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67446576) has the molecular formula C21H19BrN2O2S and a molecular weight of 443.37 g/mol. Its IUPAC name is 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
PubChem CID67446576
Molecular FormulaC21H19BrN2O2S
Molecular Weight443.37 g/mol
Exact Mass442.04
IUPAC Name9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCC(C)(CN)c1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C21H19BrN2O2S/c1-21(2,10-23)12-5-3-11(4-6-12)16-15(25)9-14(22)18-17(16)13-7-8-27-19(13)20(26)24-18/h3-9,25H,10,23H2,1-2H3,(H,24,26)
InChIKeyHKKPCLDSLIZWJM-UHFFFAOYSA-N
XLogP5.11
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one (CID 67446576) is 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one is CC(C)(CN)c1ccc(-c2c(O)cc(Br)c3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is HKKPCLDSLIZWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O2S/c1-21(2,10-23)12-5-3-11(4-6-12)16-15(25)9-14(22)18-17(16)13-7-8-27-19(13)20(26)24-18/h3-9,25H,10,23H2,1-2H3,(H,24,26).
What are the key properties of 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one?
9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 443.37 g/mol, XLogP of 5.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-amino-2-methylpropan-2-yl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67446576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).