methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

About methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 55429503) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID	55429503
Molecular Formula	C20H26N2O6S
Molecular Weight	422.50 g/mol
Exact Mass	422.15
IUPAC Name	methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILES	COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCN1CCSC1=O
InChI	InChI=1S/C20H26N2O6S/c1-26-16-10-13-4-7-22(18(23)5-6-21-8-9-29-20(21)25)15(12-19(24)28-3)14(13)11-17(16)27-2/h10-11,15H,4-9,12H2,1-3H3
InChIKey	BVIBBZVJTXLKQA-UHFFFAOYSA-N
XLogP	2.25
TPSA	85.38 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 55429503) is methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCN1CCSC1=O.

What is the InChIKey of methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is BVIBBZVJTXLKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-26-16-10-13-4-7-22(18(23)5-6-21-8-9-29-20(21)25)15(12-19(24)28-3)14(13)11-17(16)27-2/h10-11,15H,4-9,12H2,1-3H3.

What are the key properties of methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 422.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6,7-dimethoxy-2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 55429503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).