2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

C19H13FN2O3S — CID 15133841

IUPAC2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc(F)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H13FN2O3S/c20-12-5-6-17-11(7-12)8-13(26-17)10-22-19(25)15-4-2-1-3-14(15)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyOHAUPDIGXYKHKL-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.43
Rot. Bonds4

About 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15133841) has the molecular formula C19H13FN2O3S and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15133841
Molecular FormulaC19H13FN2O3S
Molecular Weight368.39 g/mol
Exact Mass368.06
IUPAC Name2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc(F)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H13FN2O3S/c20-12-5-6-17-11(7-12)8-13(26-17)10-22-19(25)15-4-2-1-3-14(15)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyOHAUPDIGXYKHKL-UHFFFAOYSA-N
XLogP3.43
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
CID 3242118
2-[3-(1-Benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
CID 15133839
[3-(4-Chloro-benzo[b]thiophen-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133840
[3-(5-Chloro-benzo[b]thiophen-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133842
[3-(5-Bromo-benzo[b]thiophen-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133843
2-[3-[[2-(Benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 127034111
[3-(5-Nitro-benzo[b]thiophen-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133844
4-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
CID 6623391
2-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
CID 6624734
2-[4-Oxo-3-[[5-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid
CID 154602944
2-[(2-Fluorophenyl)methyl]-4-thiophen-2-ylphthalazin-1-one
CID 8167424
2-[(4-Fluorophenyl)methyl]-4-thiophen-2-ylphthalazin-1-one
CID 8167782

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 15133841) is 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2cc3cc(F)ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is OHAUPDIGXYKHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O3S/c20-12-5-6-17-11(7-12)8-13(26-17)10-22-19(25)15-4-2-1-3-14(15)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24).
What are the key properties of 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 368.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).