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

C14H14N2O2S — CID 44537943

IUPAC2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
SMILESCN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1
InChIInChI=1S/C14H14N2O2S/c1-16(2)7-8-6-10-12-9(4-3-5-11(12)17)13(18)15-14(10)19-8/h3-6,17H,7H2,1-2H3,(H,15,18)
InChIKeyNNRFUSBXQVBAEO-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.51
Rot. Bonds2

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

2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one (PubChem CID 44537943) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
PubChem CID44537943
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
SMILESCN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1
InChIInChI=1S/C14H14N2O2S/c1-16(2)7-8-6-10-12-9(4-3-5-11(12)17)13(18)15-14(10)19-8/h3-6,17H,7H2,1-2H3,(H,15,18)
InChIKeyNNRFUSBXQVBAEO-UHFFFAOYSA-N
XLogP2.51
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ots964
CID 67448186
8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
CID 161231673
2-Dimethylaminomethyl-9-hydroxythieno[2,3-c]isoquinolin-5(4H)-one hydrobromide
CID 67072266
OTS964 hydrochloride
CID 89675898
2-Dimethylaminomethyl-9-hydroxy-4h-thieno[2,3-c]isoquinolin-5-one-hydrochloride
CID 67072231
2-[(dimethylamino)methyl]-7-fluoro-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one
CID 44600821
8-Hydroxy-9-(1,2,3,6-tetrahydropyridin-4-yl)thieno[2,3-c]quinolin-4(5H)-one
CID 53472762
9-{4-[2-(Dimethylamino)ethyl]phenyl}-8-hydroxythieno[2,3-c]quinolin-4(5H)-one
CID 53472806
9-[4-(Aminomethyl)phenyl]-8-hydroxy-2-methylthieno[2,3-c]quinolin-4(5H)-one
CID 53472808
7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one
CID 58024724
2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one
CID 58024741
9-[4-[1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67446628

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
The IUPAC name of 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one (CID 44537943) is 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one is CN(C)Cc1cc2c([nH]c(=O)c3cccc(O)c32)s1.
What is the InChIKey of 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
The InChIKey is NNRFUSBXQVBAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-16(2)7-8-6-10-12-9(4-3-5-11(12)17)13(18)15-14(10)19-8/h3-6,17H,7H2,1-2H3,(H,15,18).
What are the key properties of 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one?
2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one has a molecular weight of 274.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-9-hydroxy-4H-thieno[2,3-c]isoquinolin-5-one is sourced from PubChem (CID 44537943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).