(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H15NO2S — CID 94882244

IUPAC(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1Cc1ccsc1
InChIInChI=1S/C15H15NO2S/c17-15(18)14-7-12-3-1-2-4-13(12)9-16(14)8-11-5-6-19-10-11/h1-6,10,14H,7-9H2,(H,17,18)/t14-/m0/s1
InChIKeyVEOLDLYZQREKKK-AWEZNQCLSA-N
MW273.36 g/mol
LogP2.76
Rot. Bonds3

About (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 94882244) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID94882244
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1Cc1ccsc1
InChIInChI=1S/C15H15NO2S/c17-15(18)14-7-12-3-1-2-4-13(12)9-16(14)8-11-5-6-19-10-11/h1-6,10,14H,7-9H2,(H,17,18)/t14-/m0/s1
InChIKeyVEOLDLYZQREKKK-AWEZNQCLSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[(5-bromothiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895999
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-[(5-bromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895990
(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
2-[[4-(methylsulfamoyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77094995
(3S)-2-benzyl-7-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440862
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895930

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 94882244) is (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1Cc1ccsc1.
What is the InChIKey of (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VEOLDLYZQREKKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)14-7-12-3-1-2-4-13(12)9-16(14)8-11-5-6-19-10-11/h1-6,10,14H,7-9H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 273.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 94882244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).