ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

C22H22N2O5S — CID 70031123

IUPACethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(C(C)=O)c(OC)c2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C22H22N2O5S/c1-5-28-21(26)20-16-8-6-13-11-23-24(3)19(13)18(16)22(30-20)29-14-7-9-15(12(2)25)17(10-14)27-4/h7,9-11H,5-6,8H2,1-4H3
InChIKeyLKTZYIKVABRTBL-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.43
Rot. Bonds6

About ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (PubChem CID 70031123) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
PubChem CID70031123
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Nameethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2ccc(C(C)=O)c(OC)c2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C22H22N2O5S/c1-5-28-21(26)20-16-8-6-13-11-23-24(3)19(13)18(16)22(30-20)29-14-7-9-15(12(2)25)17(10-14)27-4/h7,9-11H,5-6,8H2,1-4H3
InChIKeyLKTZYIKVABRTBL-UHFFFAOYSA-N
XLogP4.43
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate with MolForge

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Related Compounds

ethyl 8-(4-fluorophenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70033556
8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
CID 70031135
ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70034881
8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 59089023
8-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 59089067
8-(2-methoxyethoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide;8-(2-methoxyethoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
CID 159575713
8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylic acid;ethyl 8-[(6-chloro-3-pyridinyl)oxy]-4,5-dihydrothieno[3,4-g][1,2]benzothiazole-6-carboxylate
CID 158733709
ethyl 8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazol-1-ium-6-carboxylate
CID 142089073
ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 70034707
ethyl 1-ethyl-8-propylsulfanyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70031057
1,6,8-trimethyl-4,5-dihydrothieno[3,4-g]indazole;hydrochloride
CID 10198963
ethyl 2-(2-acetyl-5-methoxyphenoxy)propanoate
CID 15267098

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The IUPAC name of ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (CID 70031123) is ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.
What is the SMILES notation for ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The canonical SMILES for ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is CCOC(=O)c1sc(Oc2ccc(C(C)=O)c(OC)c2)c2c1CCc1cnn(C)c1-2.
What is the InChIKey of ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The InChIKey is LKTZYIKVABRTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-5-28-21(26)20-16-8-6-13-11-23-24(3)19(13)18(16)22(30-20)29-14-7-9-15(12(2)25)17(10-14)27-4/h7,9-11H,5-6,8H2,1-4H3.
What are the key properties of ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is sourced from PubChem (CID 70031123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).