2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid

C18H11F3N2O3S2 — CID 154602944

IUPAC2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)10-1-2-15-9(3-10)4-11(28-15)6-23-17(26)13-8-27-7-12(13)14(22-23)5-16(24)25/h1-4,7-8H,5-6H2,(H,24,25)
InChIKeyHPVZNOFDOOZGLD-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.37
Rot. Bonds4

About 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid

2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid (PubChem CID 154602944) has the molecular formula C18H11F3N2O3S2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
PubChem CID154602944
Molecular FormulaC18H11F3N2O3S2
Molecular Weight424.43 g/mol
Exact Mass424.02
IUPAC Name2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12
InChIInChI=1S/C18H11F3N2O3S2/c19-18(20,21)10-1-2-15-9(3-10)4-11(28-15)6-23-17(26)13-8-27-7-12(13)14(22-23)5-16(24)25/h1-4,7-8H,5-6H2,(H,24,25)
InChIKeyHPVZNOFDOOZGLD-UHFFFAOYSA-N
XLogP4.37
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1-Benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
CID 15133839
2-[3-[(5-Fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 15133841
[5-(1-Benzothiophen-5-yl)-3,4-dihydropyrazol-2-yl]-(3-fluorophenyl)methanone
CID 71203531
4-(8-fluoro-4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoic acid
CID 53212830
2-[3-[(5-Chloro-1-benzothiophen-3-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
CID 132259476
1-(Dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-3-yl)methyl]thieno[3,4-d]pyridazin-4-one
CID 157185279
1-(Dimethylboranylmethyl)-3-[(5-methyl-1-benzothiophen-2-yl)methyl]thieno[3,4-d]pyridazin-4-one
CID 158031303
4-(4,8-dimethyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoic acid
CID 53212826
4-(8-isopropyl-4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoic acid
CID 53212828
4-(8-ethyl-4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoic acid
CID 53212829
2-[3-[(5-Methyl-1-benzothiophen-3-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
CID 149568531

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid (CID 154602944) is 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2cc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12.
What is the InChIKey of 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid?
The InChIKey is HPVZNOFDOOZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3S2/c19-18(20,21)10-1-2-15-9(3-10)4-11(28-15)6-23-17(26)13-8-27-7-12(13)14(22-23)5-16(24)25/h1-4,7-8H,5-6H2,(H,24,25).
What are the key properties of 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid?
2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid has a molecular weight of 424.43 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid is sourced from PubChem (CID 154602944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).