7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

C20H13ClF3N3O3S — CID 129048121

IUPAC7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2cccc(Cl)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H12ClN3OS.C2HF3O2/c1-22-18(23)15-14(11-5-7-20-8-6-11)10-24-17(15)16(21-22)12-3-2-4-13(19)9-12;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)
InChIKeyYYZYDOWRJSYMLB-UHFFFAOYSA-N
MW467.86 g/mol
LogP5.01
Rot. Bonds2

About 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 129048121) has the molecular formula C20H13ClF3N3O3S and a molecular weight of 467.86 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048121
Molecular FormulaC20H13ClF3N3O3S
Molecular Weight467.86 g/mol
Exact Mass467.03
IUPAC Name7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2cccc(Cl)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H12ClN3OS.C2HF3O2/c1-22-18(23)15-14(11-5-7-20-8-6-11)10-24-17(15)16(21-22)12-3-2-4-13(19)9-12;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)
InChIKeyYYZYDOWRJSYMLB-UHFFFAOYSA-N
XLogP5.01
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 129048121) is 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is Cn1nc(-c2cccc(Cl)c2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YYZYDOWRJSYMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS.C2HF3O2/c1-22-18(23)15-14(11-5-7-20-8-6-11)10-24-17(15)16(21-22)12-3-2-4-13(19)9-12;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7).
What are the key properties of 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 467.86 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-methyl-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).