2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid

C18H14N2O4S — CID 158575279

IUPAC2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
SMILESCc1ccc2oc(Cn3nc(CC(=O)O)c4cscc4c3=O)cc2c1
InChIInChI=1S/C18H14N2O4S/c1-10-2-3-16-11(4-10)5-12(24-16)7-20-18(23)14-9-25-8-13(14)15(19-20)6-17(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)
InChIKeyKOGNWUPTKLNJHP-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.19
Rot. Bonds4

About 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid

2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid (PubChem CID 158575279) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
PubChem CID158575279
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid
SMILESCc1ccc2oc(Cn3nc(CC(=O)O)c4cscc4c3=O)cc2c1
InChIInChI=1S/C18H14N2O4S/c1-10-2-3-16-11(4-10)5-12(24-16)7-20-18(23)14-9-25-8-13(14)15(19-20)6-17(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)
InChIKeyKOGNWUPTKLNJHP-UHFFFAOYSA-N
XLogP3.19
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid (CID 158575279) is 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid is Cc1ccc2oc(Cn3nc(CC(=O)O)c4cscc4c3=O)cc2c1.
What is the InChIKey of 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid?
The InChIKey is KOGNWUPTKLNJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-10-2-3-16-11(4-10)5-12(24-16)7-20-18(23)14-9-25-8-13(14)15(19-20)6-17(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22).
What are the key properties of 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid?
2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid has a molecular weight of 354.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-methyl-1-benzofuran-2-yl)methyl]-4-oxothieno[3,4-d]pyridazin-1-yl]acetic acid is sourced from PubChem (CID 158575279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).