(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H18N2O4S — CID 124685059

IUPAC(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cs1
InChIInChI=1S/C21H18N2O4S/c1-27-18-9-5-4-8-15(18)19-22-16(12-28-19)20(24)23-11-14-7-3-2-6-13(14)10-17(23)21(25)26/h2-9,12,17H,10-11H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyKDMXGWZWZRRRAN-QGZVFWFLSA-N
MW394.45 g/mol
LogP3.47
Rot. Bonds4

About (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124685059) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124685059
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cs1
InChIInChI=1S/C21H18N2O4S/c1-27-18-9-5-4-8-15(18)19-22-16(12-28-19)20(24)23-11-14-7-3-2-6-13(14)10-17(23)21(25)26/h2-9,12,17H,10-11H2,1H3,(H,25,26)/t17-/m1/s1
InChIKeyKDMXGWZWZRRRAN-QGZVFWFLSA-N
XLogP3.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124685059) is (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccccc1-c1nc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cs1.
What is the InChIKey of (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KDMXGWZWZRRRAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-18-9-5-4-8-15(18)19-22-16(12-28-19)20(24)23-11-14-7-3-2-6-13(14)10-17(23)21(25)26/h2-9,12,17H,10-11H2,1H3,(H,25,26)/t17-/m1/s1.
What are the key properties of (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124685059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).