(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H15N3O3S — CID 125131468

IUPAC(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C15H15N3O3S/c1-2-11-13(22-17-16-11)14(19)18-8-10-6-4-3-5-9(10)7-12(18)15(20)21/h3-6,12H,2,7-8H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyACZHQVHZDWHQMX-GFCCVEGCSA-N
MW317.37 g/mol
LogP1.75
Rot. Bonds3

About (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125131468) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125131468
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C15H15N3O3S/c1-2-11-13(22-17-16-11)14(19)18-8-10-6-4-3-5-9(10)7-12(18)15(20)21/h3-6,12H,2,7-8H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyACZHQVHZDWHQMX-GFCCVEGCSA-N
XLogP1.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(4-ethylthiadiazol-5-yl)-(7-methoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 126778682
(3S)-2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97324092
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3R)-2-(2-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 97337251
2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195882
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
2-(6-ethoxypyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196194
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125131468) is (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCc1nnsc1C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ACZHQVHZDWHQMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-11-13(22-17-16-11)14(19)18-8-10-6-4-3-5-9(10)7-12(18)15(20)21/h3-6,12H,2,7-8H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-ethylthiadiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125131468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).