(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H16N2O3S — CID 61158769

IUPAC(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CSCN1
InChIInChI=1S/C14H16N2O3S/c17-13(11-7-20-8-15-11)16-6-10-4-2-1-3-9(10)5-12(16)14(18)19/h1-4,11-12,15H,5-8H2,(H,18,19)/t11?,12-/m1/s1
InChIKeyUIQHWLYOPMQABX-PIJUOVFKSA-N
MW292.36 g/mol
LogP0.69
Rot. Bonds2

About (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61158769) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61158769
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CSCN1
InChIInChI=1S/C14H16N2O3S/c17-13(11-7-20-8-15-11)16-6-10-4-2-1-3-9(10)5-12(16)14(18)19/h1-4,11-12,15H,5-8H2,(H,18,19)/t11?,12-/m1/s1
InChIKeyUIQHWLYOPMQABX-PIJUOVFKSA-N
XLogP0.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158768
3,4-dihydro-1H-isoquinolin-2-yl(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119261638
5,7-dihydrobenzo[d][2]benzazepin-6-yl(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119315086
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
(2S)-4-hydroxy-1-(1,3-thiazolidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61161928
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
1-(1,3-thiazolidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61158601
(2R)-1-(1,3-thiazolidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923109

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61158769) is (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)C1CSCN1.
What is the InChIKey of (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UIQHWLYOPMQABX-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-13(11-7-20-8-15-11)16-6-10-4-2-1-3-9(10)5-12(16)14(18)19/h1-4,11-12,15H,5-8H2,(H,18,19)/t11?,12-/m1/s1.
What are the key properties of (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(1,3-thiazolidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61158769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).