ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate

C19H25N2O4S2+ — CID 9236422

IUPACethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(=S)n1C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H24N2O4S2/c1-4-25-18(22)9-15-11-27-19(26)21(15)12-20-6-5-13-7-16(23-2)17(24-3)8-14(13)10-20/h7-8,11H,4-6,9-10,12H2,1-3H3/p+1
InChIKeyZCZPLFWPLNFPTR-UHFFFAOYSA-O
MW409.55 g/mol
LogP2.00
Rot. Bonds7

About ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate

ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate (PubChem CID 9236422) has the molecular formula C19H25N2O4S2+ and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate
PubChem CID9236422
Molecular FormulaC19H25N2O4S2+
Molecular Weight409.55 g/mol
Exact Mass409.13
IUPAC Nameethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(=S)n1C[NH+]1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H24N2O4S2/c1-4-25-18(22)9-15-11-27-19(26)21(15)12-20-6-5-13-7-16(23-2)17(24-3)8-14(13)10-20/h7-8,11H,4-6,9-10,12H2,1-3H3/p+1
InChIKeyZCZPLFWPLNFPTR-UHFFFAOYSA-O
XLogP2.00
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 14047640
1-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9236447
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9236596
1-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]imidazolidin-2-one
CID 8760544
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8760344
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9236570
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
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9206482
3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 7480196
(1S)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-phenylethanol
CID 2115105
ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate (CID 9236422) is ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(=S)n1C[NH+]1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate?
The InChIKey is ZCZPLFWPLNFPTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O4S2/c1-4-25-18(22)9-15-11-27-19(26)21(15)12-20-6-5-13-7-16(23-2)17(24-3)8-14(13)10-20/h7-8,11H,4-6,9-10,12H2,1-3H3/p+1.
What are the key properties of ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate?
ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate has a molecular weight of 409.55 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 9236422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).