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

C19H13N3O5S — CID 15133844

IUPAC2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc([N+](=O)[O-])ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H13N3O5S/c23-18(24)9-16-14-3-1-2-4-15(14)19(25)21(20-16)10-13-8-11-7-12(22(26)27)5-6-17(11)28-13/h1-8H,9-10H2,(H,23,24)
InChIKeyHOTVVNUMYVBTHN-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.19
Rot. Bonds5

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

2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 15133844) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID15133844
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Name2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2cc3cc([N+](=O)[O-])ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H13N3O5S/c23-18(24)9-16-14-3-1-2-4-15(14)19(25)21(20-16)10-13-8-11-7-12(22(26)27)5-6-17(11)28-13/h1-8H,9-10H2,(H,23,24)
InChIKeyHOTVVNUMYVBTHN-UHFFFAOYSA-N
XLogP3.19
TPSA115.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
N'-(5-nitro-1-benzothiophene-2-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540605

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid (CID 15133844) is 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2cc3cc([N+](=O)[O-])ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is HOTVVNUMYVBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c23-18(24)9-16-14-3-1-2-4-15(14)19(25)21(20-16)10-13-8-11-7-12(22(26)27)5-6-17(11)28-13/h1-8H,9-10H2,(H,23,24).
What are the key properties of 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 395.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-nitro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 15133844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).