5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C16H14FNO3S — CID 154744766

IUPAC5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CN(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C16H14FNO3S/c17-14-4-3-12(16(20)21)13-9-18(6-5-11(13)14)15(19)8-10-2-1-7-22-10/h1-4,7H,5-6,8-9H2,(H,20,21)
InChIKeyXEEPVMYCRKNKHT-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.71
Rot. Bonds3

About 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 154744766) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID154744766
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc(F)c2c1CN(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C16H14FNO3S/c17-14-4-3-12(16(20)21)13-9-18(6-5-11(13)14)15(19)8-10-2-1-7-22-10/h1-4,7H,5-6,8-9H2,(H,20,21)
InChIKeyXEEPVMYCRKNKHT-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-(2-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110818292
1-(4-hydroxyiminopiperidin-1-yl)-2-thiophen-2-ylethanone
CID 24703567
4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
CID 62897971
2,3,4-trifluoro-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]benzamide
CID 108556797
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155847947
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-thiophen-2-ylethanone
CID 110721392
1-(3-amino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-2-thiophen-2-ylethanone
CID 56778204
1-(3,4-dihydro-1H-pyrido[4,3-b][1,6]naphthyridin-2-yl)-2-thiophen-2-ylethanone
CID 24732768

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 154744766) is 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is O=C(O)c1ccc(F)c2c1CN(C(=O)Cc1cccs1)CC2.
What is the InChIKey of 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is XEEPVMYCRKNKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-14-4-3-12(16(20)21)13-9-18(6-5-11(13)14)15(19)8-10-2-1-7-22-10/h1-4,7H,5-6,8-9H2,(H,20,21).
What are the key properties of 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 154744766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).