1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone

C17H20N2O3S — CID 110679655

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1scnc1C)CC2
InChIInChI=1S/C17H20N2O3S/c1-11-16(23-10-18-11)8-17(20)19-5-4-12-6-14(21-2)15(22-3)7-13(12)9-19/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyFGVHZWUAIGWMSC-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.60
Rot. Bonds4

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone (PubChem CID 110679655) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
PubChem CID110679655
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1scnc1C)CC2
InChIInChI=1S/C17H20N2O3S/c1-11-16(23-10-18-11)8-17(20)19-5-4-12-6-14(21-2)15(22-3)7-13(12)9-19/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyFGVHZWUAIGWMSC-UHFFFAOYSA-N
XLogP2.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56819367
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(4-methylpiperazin-1-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679590
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 51323220
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylthiophen-2-yl)methanone
CID 110855245
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 110855217

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone (CID 110679655) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)Cc1scnc1C)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is FGVHZWUAIGWMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11-16(23-10-18-11)8-17(20)19-5-4-12-6-14(21-2)15(22-3)7-13(12)9-19/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 332.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 110679655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).