2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one

C14H13FN2O2S — CID 44600821

IUPAC2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
SMILESCN(C)Cc1cc2c([nH]c(=O)c3cc(F)cc(O)c32)s1
InChIInChI=1S/C14H13FN2O2S/c1-17(2)6-8-5-10-12-9(3-7(15)4-11(12)18)13(19)16-14(10)20-8/h3-5,18H,6H2,1-2H3,(H,16,19)
InChIKeyFKCRQJSRKMORAY-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.65
Rot. Bonds2

About 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one

2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one (PubChem CID 44600821) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
PubChem CID44600821
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
SMILESCN(C)Cc1cc2c([nH]c(=O)c3cc(F)cc(O)c32)s1
InChIInChI=1S/C14H13FN2O2S/c1-17(2)6-8-5-10-12-9(3-7(15)4-11(12)18)13(19)16-14(10)20-8/h3-5,18H,6H2,1-2H3,(H,16,19)
InChIKeyFKCRQJSRKMORAY-UHFFFAOYSA-N
XLogP2.65
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
The IUPAC name of 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one (CID 44600821) is 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one is CN(C)Cc1cc2c([nH]c(=O)c3cc(F)cc(O)c32)s1.
What is the InChIKey of 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
The InChIKey is FKCRQJSRKMORAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-17(2)6-8-5-10-12-9(3-7(15)4-11(12)18)13(19)16-14(10)20-8/h3-5,18H,6H2,1-2H3,(H,16,19).
What are the key properties of 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one has a molecular weight of 292.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one is sourced from PubChem (CID 44600821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).