3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one

C19H12ClF5N2O2S — CID 167319496

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)C1CC(F)(F)C1
InChIInChI=1S/C19H12ClF5N2O2S/c20-13-2-1-9(3-12(13)19(23,24)25)11-8-30-15-6-26-27(17(29)16(11)15)7-14(28)10-4-18(21,22)5-10/h1-3,6,8,10H,4-5,7H2
InChIKeyLDPJSUCWGYSZFD-UHFFFAOYSA-N
MW462.83 g/mol
LogP5.41
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (PubChem CID 167319496) has the molecular formula C19H12ClF5N2O2S and a molecular weight of 462.83 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
PubChem CID167319496
Molecular FormulaC19H12ClF5N2O2S
Molecular Weight462.83 g/mol
Exact Mass462.02
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
SMILESO=C(Cn1ncc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)C1CC(F)(F)C1
InChIInChI=1S/C19H12ClF5N2O2S/c20-13-2-1-9(3-12(13)19(23,24)25)11-8-30-15-6-26-27(17(29)16(11)15)7-14(28)10-4-18(21,22)5-10/h1-3,6,8,10H,4-5,7H2
InChIKeyLDPJSUCWGYSZFD-UHFFFAOYSA-N
XLogP5.41
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.83
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]triazin-3-yl]acetic acid
CID 129219791
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 129218191
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)-7-pyridin-4-ylthieno[3,2-c]pyridin-4-one
CID 129227433
2-[3-(3-chloro-4-fluorophenyl)-4-oxothieno[2,3-d]pyridazin-5-yl]acetaldehyde
CID 154954771
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 137360167
3-(3,4-dichlorophenyl)-5-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227684
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]-3-pyrrolidin-1-ylpropanal
CID 129219225
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[3-fluoro-3-[(E)-prop-1-enyl]azetidin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 170054129
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 129227765
1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939562
2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
CID 129219626
5-[4-chloro-3-(fluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129236081

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one (CID 167319496) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is O=C(Cn1ncc2scc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1=O)C1CC(F)(F)C1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
The InChIKey is LDPJSUCWGYSZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N2O2S/c20-13-2-1-9(3-12(13)19(23,24)25)11-8-30-15-6-26-27(17(29)16(11)15)7-14(28)10-4-18(21,22)5-10/h1-3,6,8,10H,4-5,7H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one has a molecular weight of 462.83 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 167319496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).