3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

C16H17NO2S — CID 2771125

IUPAC3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCN1CCc2ccccc2C1c1cccs1
InChIInChI=1S/C16H17NO2S/c18-15(19)8-10-17-9-7-12-4-1-2-5-13(12)16(17)14-6-3-11-20-14/h1-6,11,16H,7-10H2,(H,18,19)
InChIKeyDIFFWUHWSWEJNE-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.17
Rot. Bonds4

About 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid

3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (PubChem CID 2771125) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
PubChem CID2771125
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCN1CCc2ccccc2C1c1cccs1
InChIInChI=1S/C16H17NO2S/c18-15(19)8-10-17-9-7-12-4-1-2-5-13(12)16(17)14-6-3-11-20-14/h1-6,11,16H,7-10H2,(H,18,19)
InChIKeyDIFFWUHWSWEJNE-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (CID 2771125) is 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid is O=C(O)CCN1CCc2ccccc2C1c1cccs1.
What is the InChIKey of 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The InChIKey is DIFFWUHWSWEJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-15(19)8-10-17-9-7-12-4-1-2-5-13(12)16(17)14-6-3-11-20-14/h1-6,11,16H,7-10H2,(H,18,19).
What are the key properties of 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid has a molecular weight of 287.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 2771125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).