8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid

C19H18N2O5S — CID 70031135

IUPAC8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
SMILESCOc1ccc(Oc2sc(C(=O)O)c3c2-c2c(cnn2C)CC3)cc1OC
InChIInChI=1S/C19H18N2O5S/c1-21-16-10(9-20-21)4-6-12-15(16)19(27-17(12)18(22)23)26-11-5-7-13(24-2)14(8-11)25-3/h5,7-9H,4,6H2,1-3H3,(H,22,23)
InChIKeyQMTUTYMUCIMMKV-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.75
Rot. Bonds5

About 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid

8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid (PubChem CID 70031135) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
PubChem CID70031135
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid
SMILESCOc1ccc(Oc2sc(C(=O)O)c3c2-c2c(cnn2C)CC3)cc1OC
InChIInChI=1S/C19H18N2O5S/c1-21-16-10(9-20-21)4-6-12-15(16)19(27-17(12)18(22)23)26-11-5-7-13(24-2)14(8-11)25-3/h5,7-9H,4,6H2,1-3H3,(H,22,23)
InChIKeyQMTUTYMUCIMMKV-UHFFFAOYSA-N
XLogP3.75
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 8-(4-acetyl-3-methoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70031123
8-(4-formylphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 59089023
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-(1-hydroxypyridin-1-ium-3-yl)oxy-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxamide
CID 59089067
ethyl 8-(4-fluorophenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70033556
2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid
CID 59089007
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
methane;8-(4-methylphenoxy)-4,5-dihydro-1H-thieno[3,4-g]indazole-6-carboxylic acid
CID 158830341
5-(2,4-dimethoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 82302598
5-[(6-carbamoyl-4,5-dihydrothieno[3,4-g][1,2]benzothiazol-8-yl)oxy]pyridine-2-carboxylic acid
CID 126511928
1,6,8-trimethyl-4,5-dihydrothieno[3,4-g]indazole;hydrochloride
CID 10198963
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

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
The IUPAC name of 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid (CID 70031135) is 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid.
What is the SMILES notation for 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
The canonical SMILES for 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid is COc1ccc(Oc2sc(C(=O)O)c3c2-c2c(cnn2C)CC3)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
The InChIKey is QMTUTYMUCIMMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-21-16-10(9-20-21)4-6-12-15(16)19(27-17(12)18(22)23)26-11-5-7-13(24-2)14(8-11)25-3/h5,7-9H,4,6H2,1-3H3,(H,22,23).
What are the key properties of 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid?
8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenoxy)-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylic acid is sourced from PubChem (CID 70031135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).