ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C20H24N2O5S2 — CID 27966437

IUPACethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C20H24N2O5S2/c1-4-27-19(24)9-15-11-28-20(21-15)29-12-18(23)22-6-5-13-7-16(25-2)17(26-3)8-14(13)10-22/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyCICZQFIOTVGBTD-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.94
Rot. Bonds8

About ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 27966437) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID27966437
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Nameethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C20H24N2O5S2/c1-4-27-19(24)9-15-11-28-20(21-15)29-12-18(23)22-6-5-13-7-16(25-2)17(26-3)8-14(13)10-22/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyCICZQFIOTVGBTD-UHFFFAOYSA-N
XLogP2.94
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2998339
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 51318144
ethyl 2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4788075
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 46482366
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-7-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 54693366
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679655
ethyl 2-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581459
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55426600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 27966437) is ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)n1.
What is the InChIKey of ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is CICZQFIOTVGBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-4-27-19(24)9-15-11-28-20(21-15)29-12-18(23)22-6-5-13-7-16(25-2)17(26-3)8-14(13)10-22/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 436.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 27966437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).