ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

C24H25N3O8S2 — CID 70034881

IUPACethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)OCO3)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C24H25N3O8S2/c1-3-32-23(28)22-15-5-4-14-12-25-26(2)21(14)20(15)24(36-22)35-18-10-16-17(34-13-33-16)11-19(18)37(29,30)27-6-8-31-9-7-27/h10-12H,3-9,13H2,1-2H3
InChIKeyOJVQSJRUNRABFB-UHFFFAOYSA-N
MW547.61 g/mol
LogP2.97
Rot. Bonds6

About ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (PubChem CID 70034881) has the molecular formula C24H25N3O8S2 and a molecular weight of 547.61 g/mol. Its IUPAC name is ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
PubChem CID70034881
Molecular FormulaC24H25N3O8S2
Molecular Weight547.61 g/mol
Exact Mass547.11
IUPAC Nameethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)OCO3)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C24H25N3O8S2/c1-3-32-23(28)22-15-5-4-14-12-25-26(2)21(14)20(15)24(36-22)35-18-10-16-17(34-13-33-16)11-19(18)37(29,30)27-6-8-31-9-7-27/h10-12H,3-9,13H2,1-2H3
InChIKeyOJVQSJRUNRABFB-UHFFFAOYSA-N
XLogP2.97
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-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
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
2-[4-[(6-carbamoyl-1-methyl-4,5-dihydrothieno[3,4-g]indazol-8-yl)oxy]phenyl]ethylphosphonic acid
CID 59089007
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
ethyl (5E)-5-(ethoxymethylidene)-3-(4-methylphenoxy)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 70034707
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522358
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30836100

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The IUPAC name of 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) is ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.
What is the SMILES notation for ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The canonical SMILES for ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is CCOC(=O)c1sc(Oc2cc3c(cc2S(=O)(=O)N2CCOCC2)OCO3)c2c1CCc1cnn(C)c1-2.
What is the InChIKey of ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The InChIKey is OJVQSJRUNRABFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S2/c1-3-32-23(28)22-15-5-4-14-12-25-26(2)21(14)20(15)24(36-22)35-18-10-16-17(34-13-33-16)11-19(18)37(29,30)27-6-8-31-9-7-27/h10-12H,3-9,13H2,1-2H3.
What are the key properties of ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-[(6-morpholin-4-ylsulfonyl-1,3-benzodioxol-5-yl)oxy]-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is sourced from PubChem (CID 70034881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).