2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid

C19H14N2O3S — CID 15133839

IUPAC2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3ccccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H14N2O3S/c22-18(23)10-16-14-6-2-3-7-15(14)19(24)21(20-16)11-13-9-12-5-1-4-8-17(12)25-13/h1-9H,10-11H2,(H,22,23)
InChIKeyZQWPHAZTPSUDEE-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid

2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15133839) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
PubChem CID15133839
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3ccccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H14N2O3S/c22-18(23)10-16-14-6-2-3-7-15(14)19(24)21(20-16)11-13-9-12-5-1-4-8-17(12)25-13/h1-9H,10-11H2,(H,22,23)
InChIKeyZQWPHAZTPSUDEE-UHFFFAOYSA-N
XLogP3.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid (CID 15133839) is 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2cc3ccccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is ZQWPHAZTPSUDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-18(23)10-16-14-6-2-3-7-15(14)19(24)21(20-16)11-13-9-12-5-1-4-8-17(12)25-13/h1-9H,10-11H2,(H,22,23).
What are the key properties of 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid?
2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).