1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H13NO2S — CID 56623995

IUPAC1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1c1ccsc1
InChIInChI=1S/C14H13NO2S/c16-14(17)15-7-5-10-3-1-2-4-12(10)13(15)11-6-8-18-9-11/h1-4,6,8-9,13H,5,7H2,(H,16,17)
InChIKeyMIRBPLDKROIBLR-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.37
Rot. Bonds1

About 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 56623995) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID56623995
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2ccccc2C1c1ccsc1
InChIInChI=1S/C14H13NO2S/c16-14(17)15-7-5-10-3-1-2-4-12(10)13(15)11-6-8-18-9-11/h1-4,6,8-9,13H,5,7H2,(H,16,17)
InChIKeyMIRBPLDKROIBLR-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 56623995) is 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2ccccc2C1c1ccsc1.
What is the InChIKey of 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is MIRBPLDKROIBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(17)15-7-5-10-3-1-2-4-12(10)13(15)11-6-8-18-9-11/h1-4,6,8-9,13H,5,7H2,(H,16,17).
What are the key properties of 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 56623995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).