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

C15H15NO2S — CID 2771124

IUPAC2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2ccccc2C1c1cccs1
InChIInChI=1S/C15H15NO2S/c17-14(18)10-16-8-7-11-4-1-2-5-12(11)15(16)13-6-3-9-19-13/h1-6,9,15H,7-8,10H2,(H,17,18)
InChIKeyYZOPQCLGVHTCFK-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.78
Rot. Bonds3

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

2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 2771124) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID2771124
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2ccccc2C1c1cccs1
InChIInChI=1S/C15H15NO2S/c17-14(18)10-16-8-7-11-4-1-2-5-12(11)15(16)13-6-3-9-19-13/h1-6,9,15H,7-8,10H2,(H,17,18)
InChIKeyYZOPQCLGVHTCFK-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 2771124) is 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2ccccc2C1c1cccs1.
What is the InChIKey of 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is YZOPQCLGVHTCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-14(18)10-16-8-7-11-4-1-2-5-12(11)15(16)13-6-3-9-19-13/h1-6,9,15H,7-8,10H2,(H,17,18).
What are the key properties of 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 273.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 2771124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).