ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

C20H20N2O2S — CID 70031378

IUPACethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1CCc1cnn(Cc3ccccc3)c1-2
InChIInChI=1S/C20H20N2O2S/c1-3-24-20(23)19-16-10-9-15-11-21-22(12-14-7-5-4-6-8-14)18(15)17(16)13(2)25-19/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyOAJHUVCASCLCKS-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.24
Rot. Bonds4

About ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (PubChem CID 70031378) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
PubChem CID70031378
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(C)c2c1CCc1cnn(Cc3ccccc3)c1-2
InChIInChI=1S/C20H20N2O2S/c1-3-24-20(23)19-16-10-9-15-11-21-22(12-14-7-5-4-6-8-14)18(15)17(16)13(2)25-19/h4-8,11H,3,9-10,12H2,1-2H3
InChIKeyOAJHUVCASCLCKS-UHFFFAOYSA-N
XLogP4.24
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The IUPAC name of ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (CID 70031378) is ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The canonical SMILES for ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is CCOC(=O)c1sc(C)c2c1CCc1cnn(Cc3ccccc3)c1-2.
What is the InChIKey of ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The InChIKey is OAJHUVCASCLCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-24-20(23)19-16-10-9-15-11-21-22(12-14-7-5-4-6-8-14)18(15)17(16)13(2)25-19/h4-8,11H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is sourced from PubChem (CID 70031378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).