2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C14H13N3O3S — CID 62789153

IUPAC2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESNc1nc(C(=O)N2CCc3ccccc3C2C(=O)O)cs1
InChIInChI=1S/C14H13N3O3S/c15-14-16-10(7-21-14)12(18)17-6-5-8-3-1-2-4-9(8)11(17)13(19)20/h1-4,7,11H,5-6H2,(H2,15,16)(H,19,20)
InChIKeyAMMJGUKBUIDGGL-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.55
Rot. Bonds2

About 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 62789153) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID62789153
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESNc1nc(C(=O)N2CCc3ccccc3C2C(=O)O)cs1
InChIInChI=1S/C14H13N3O3S/c15-14-16-10(7-21-14)12(18)17-6-5-8-3-1-2-4-9(8)11(17)13(19)20/h1-4,7,11H,5-6H2,(H2,15,16)(H,19,20)
InChIKeyAMMJGUKBUIDGGL-UHFFFAOYSA-N
XLogP1.55
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 62789153) is 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Nc1nc(C(=O)N2CCc3ccccc3C2C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is AMMJGUKBUIDGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c15-14-16-10(7-21-14)12(18)17-6-5-8-3-1-2-4-9(8)11(17)13(19)20/h1-4,7,11H,5-6H2,(H2,15,16)(H,19,20).
What are the key properties of 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 62789153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).