ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

C24H20FN3O3S — CID 70030949

IUPACethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2cncc(-c3ccc(F)cc3)c2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C24H20FN3O3S/c1-3-30-23(29)22-19-9-6-15-12-27-28(2)21(15)20(19)24(32-22)31-18-10-16(11-26-13-18)14-4-7-17(25)8-5-14/h4-5,7-8,10-13H,3,6,9H2,1-2H3
InChIKeyYSRNVPKMKBZRPM-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.42
Rot. Bonds5

About ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate

ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (PubChem CID 70030949) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
PubChem CID70030949
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Nameethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1sc(Oc2cncc(-c3ccc(F)cc3)c2)c2c1CCc1cnn(C)c1-2
InChIInChI=1S/C24H20FN3O3S/c1-3-30-23(29)22-19-9-6-15-12-27-28(2)21(15)20(19)24(32-22)31-18-10-16(11-26-13-18)14-4-7-17(25)8-5-14/h4-5,7-8,10-13H,3,6,9H2,1-2H3
InChIKeyYSRNVPKMKBZRPM-UHFFFAOYSA-N
XLogP5.42
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The IUPAC name of ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate (CID 70030949) is ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate.
What is the SMILES notation for ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The canonical SMILES for ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is CCOC(=O)c1sc(Oc2cncc(-c3ccc(F)cc3)c2)c2c1CCc1cnn(C)c1-2.
What is the InChIKey of ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
The InChIKey is YSRNVPKMKBZRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-3-30-23(29)22-19-9-6-15-12-27-28(2)21(15)20(19)24(32-22)31-18-10-16(11-26-13-18)14-4-7-17(25)8-5-14/h4-5,7-8,10-13H,3,6,9H2,1-2H3.
What are the key properties of ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate?
ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-1-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate is sourced from PubChem (CID 70030949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).