2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C17H17ClN2O5S — CID 154775460

IUPAC2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1scnc1Cl)CC2
InChIInChI=1S/C17H17ClN2O5S/c1-24-12-5-9-3-4-20(17(23)15-16(18)19-8-26-15)11(7-14(21)22)10(9)6-13(12)25-2/h5-6,8,11H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyDJEJMZGUZIXQET-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.03
Rot. Bonds5

About 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 154775460) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID154775460
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1scnc1Cl)CC2
InChIInChI=1S/C17H17ClN2O5S/c1-24-12-5-9-3-4-20(17(23)15-16(18)19-8-26-15)11(7-14(21)22)10(9)6-13(12)25-2/h5-6,8,11H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyDJEJMZGUZIXQET-UHFFFAOYSA-N
XLogP3.03
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-(3-aminopyrazine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538367
2-[6,7-dimethoxy-2-(2-methyl-1,3-thiazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538423
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
2-[(1S)-2-(5-chlorofuran-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145726
2-[(1R)-6,7-dimethoxy-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125145490
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493
2-[2-(5-carbamoylpyridine-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538488
2-[2-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 138999811

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 154775460) is 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(C(=O)c1scnc1Cl)CC2.
What is the InChIKey of 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is DJEJMZGUZIXQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-24-12-5-9-3-4-20(17(23)15-16(18)19-8-26-15)11(7-14(21)22)10(9)6-13(12)25-2/h5-6,8,11H,3-4,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 396.85 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-1,3-thiazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 154775460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).