2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid

C18H16FN3O2S2 — CID 167353373

IUPAC2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid
SMILESO=C(O)c1nnc(SC2CCCNC2)c2cc(-c3cccc(F)c3)sc12
InChIInChI=1S/C18H16FN3O2S2/c19-11-4-1-3-10(7-11)14-8-13-16(26-14)15(18(23)24)21-22-17(13)25-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,23,24)
InChIKeyOWTKVGKQLZMWBQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.04
Rot. Bonds4

About 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid

2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid (PubChem CID 167353373) has the molecular formula C18H16FN3O2S2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid
PubChem CID167353373
Molecular FormulaC18H16FN3O2S2
Molecular Weight389.48 g/mol
Exact Mass389.07
IUPAC Name2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid
SMILESO=C(O)c1nnc(SC2CCCNC2)c2cc(-c3cccc(F)c3)sc12
InChIInChI=1S/C18H16FN3O2S2/c19-11-4-1-3-10(7-11)14-8-13-16(26-14)15(18(23)24)21-22-17(13)25-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,23,24)
InChIKeyOWTKVGKQLZMWBQ-UHFFFAOYSA-N
XLogP4.04
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid (CID 167353373) is 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid is O=C(O)c1nnc(SC2CCCNC2)c2cc(-c3cccc(F)c3)sc12.
What is the InChIKey of 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid?
The InChIKey is OWTKVGKQLZMWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S2/c19-11-4-1-3-10(7-11)14-8-13-16(26-14)15(18(23)24)21-22-17(13)25-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,23,24).
What are the key properties of 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid?
2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid has a molecular weight of 389.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-piperidin-3-ylsulfanylthieno[2,3-d]pyridazine-7-carboxylic acid is sourced from PubChem (CID 167353373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).