4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid

C17H16FNO4S — CID 166289720

IUPAC4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid
SMILESCOc1cc2c(cc1F)CN(C(=O)Cc1csc(C(=O)O)c1)CC2
InChIInChI=1S/C17H16FNO4S/c1-23-14-7-11-2-3-19(8-12(11)6-13(14)18)16(20)5-10-4-15(17(21)22)24-9-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22)
InChIKeyGKHZMBGHYADDMP-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.72
Rot. Bonds4

About 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid

4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid (PubChem CID 166289720) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid
PubChem CID166289720
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid
SMILESCOc1cc2c(cc1F)CN(C(=O)Cc1csc(C(=O)O)c1)CC2
InChIInChI=1S/C17H16FNO4S/c1-23-14-7-11-2-3-19(8-12(11)6-13(14)18)16(20)5-10-4-15(17(21)22)24-9-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22)
InChIKeyGKHZMBGHYADDMP-UHFFFAOYSA-N
XLogP2.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylthiophen-2-yl)methanone
CID 110855245
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679655
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 110686739
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 46472618
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 2088871
2-[3-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 166201703

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid (CID 166289720) is 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid is COc1cc2c(cc1F)CN(C(=O)Cc1csc(C(=O)O)c1)CC2.
What is the InChIKey of 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid?
The InChIKey is GKHZMBGHYADDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S/c1-23-14-7-11-2-3-19(8-12(11)6-13(14)18)16(20)5-10-4-15(17(21)22)24-9-10/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22).
What are the key properties of 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid?
4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-fluoro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166289720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).