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

C24H22F3N3O4S — CID 129048125

IUPAC5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(COc2nn(C)c(=O)c3c(-c4ccncc4)csc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O2S.C2HF3O2/c1-14(2)17-6-4-5-15(11-17)12-27-21-20-19(22(26)25(3)24-21)18(13-28-20)16-7-9-23-10-8-16;3-2(4,5)1(6)7/h4-11,13-14H,12H2,1-3H3;(H,6,7)
InChIKeyNFPMLBPQESDHIY-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.39
Rot. Bonds5

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

5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 129048125) has the molecular formula C24H22F3N3O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048125
Molecular FormulaC24H22F3N3O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Name5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1cccc(COc2nn(C)c(=O)c3c(-c4ccncc4)csc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N3O2S.C2HF3O2/c1-14(2)17-6-4-5-15(11-17)12-27-21-20-19(22(26)25(3)24-21)18(13-28-20)16-7-9-23-10-8-16;3-2(4,5)1(6)7/h4-11,13-14H,12H2,1-3H3;(H,6,7)
InChIKeyNFPMLBPQESDHIY-UHFFFAOYSA-N
XLogP5.39
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 129048125) is 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is CC(C)c1cccc(COc2nn(C)c(=O)c3c(-c4ccncc4)csc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is NFPMLBPQESDHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S.C2HF3O2/c1-14(2)17-6-4-5-15(11-17)12-27-21-20-19(22(26)25(3)24-21)18(13-28-20)16-7-9-23-10-8-16;3-2(4,5)1(6)7/h4-11,13-14H,12H2,1-3H3;(H,6,7).
What are the key properties of 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 505.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[(3-propan-2-ylphenyl)methoxy]-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).