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

C23H15F2N3O3S — CID 162772281

IUPAC5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
SMILESCn1cc2c(-c3cc(F)c(Cn4cc(C(=O)O)c5sccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C23H15F2N3O3S/c1-27-9-15-13(3-2-4-20(15)26-27)12-7-18(24)16(19(25)8-12)10-28-11-17(23(30)31)21-14(22(28)29)5-6-32-21/h2-9,11H,10H2,1H3,(H,30,31)
InChIKeyQOEJMYLEHSACBW-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.64
Rot. Bonds4

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

5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid (PubChem CID 162772281) has the molecular formula C23H15F2N3O3S and a molecular weight of 451.45 g/mol. Its IUPAC name is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
PubChem CID162772281
Molecular FormulaC23H15F2N3O3S
Molecular Weight451.45 g/mol
Exact Mass451.08
IUPAC Name5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
SMILESCn1cc2c(-c3cc(F)c(Cn4cc(C(=O)O)c5sccc5c4=O)c(F)c3)cccc2n1
InChIInChI=1S/C23H15F2N3O3S/c1-27-9-15-13(3-2-4-20(15)26-27)12-7-18(24)16(19(25)8-12)10-28-11-17(23(30)31)21-14(22(28)29)5-6-32-21/h2-9,11H,10H2,1H3,(H,30,31)
InChIKeyQOEJMYLEHSACBW-UHFFFAOYSA-N
XLogP4.64
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
The IUPAC name of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid (CID 162772281) is 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
The canonical SMILES for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid is Cn1cc2c(-c3cc(F)c(Cn4cc(C(=O)O)c5sccc5c4=O)c(F)c3)cccc2n1.
What is the InChIKey of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
The InChIKey is QOEJMYLEHSACBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O3S/c1-27-9-15-13(3-2-4-20(15)26-27)12-7-18(24)16(19(25)8-12)10-28-11-17(23(30)31)21-14(22(28)29)5-6-32-21/h2-9,11H,10H2,1H3,(H,30,31).
What are the key properties of 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid?
5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-difluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid is sourced from PubChem (CID 162772281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).