methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate

C24H17F2N3O3S — CID 162772184

IUPACmethyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(Cc2c(F)cc(-c3cccc4nn(C)cc34)cc2F)c(=O)c2ccsc12
InChIInChI=1S/C24H17F2N3O3S/c1-28-10-16-14(4-3-5-21(16)27-28)13-8-19(25)17(20(26)9-13)11-29-12-18(24(31)32-2)22-15(23(29)30)6-7-33-22/h3-10,12H,11H2,1-2H3
InChIKeyMRKAGBSJVGUDRZ-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.73
Rot. Bonds4

About methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate

methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate (PubChem CID 162772184) has the molecular formula C24H17F2N3O3S and a molecular weight of 465.48 g/mol. Its IUPAC name is methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate
PubChem CID162772184
Molecular FormulaC24H17F2N3O3S
Molecular Weight465.48 g/mol
Exact Mass465.10
IUPAC Namemethyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(Cc2c(F)cc(-c3cccc4nn(C)cc34)cc2F)c(=O)c2ccsc12
InChIInChI=1S/C24H17F2N3O3S/c1-28-10-16-14(4-3-5-21(16)27-28)13-8-19(25)17(20(26)9-13)11-29-12-18(24(31)32-2)22-15(23(29)30)6-7-33-22/h3-10,12H,11H2,1-2H3
InChIKeyMRKAGBSJVGUDRZ-UHFFFAOYSA-N
XLogP4.73
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate (CID 162772184) is methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate is COC(=O)c1cn(Cc2c(F)cc(-c3cccc4nn(C)cc34)cc2F)c(=O)c2ccsc12.
What is the InChIKey of methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is MRKAGBSJVGUDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3S/c1-28-10-16-14(4-3-5-21(16)27-28)13-8-19(25)17(20(26)9-13)11-29-12-18(24(31)32-2)22-15(23(29)30)6-7-33-22/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate?
methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 162772184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).