3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid

C14H9ClN2O3S — CID 43397441

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(Cl)s2)c(=O)c2ccccc12
InChIInChI=1S/C14H9ClN2O3S/c15-11-6-5-8(21-11)7-17-13(18)10-4-2-1-3-9(10)12(16-17)14(19)20/h1-6H,7H2,(H,19,20)
InChIKeyQXLRFEVXWDMHTN-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.86
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid

3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 43397441) has the molecular formula C14H9ClN2O3S and a molecular weight of 320.76 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID43397441
Molecular FormulaC14H9ClN2O3S
Molecular Weight320.76 g/mol
Exact Mass320.00
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(Cl)s2)c(=O)c2ccccc12
InChIInChI=1S/C14H9ClN2O3S/c15-11-6-5-8(21-11)7-17-13(18)10-4-2-1-3-9(10)12(16-17)14(19)20/h1-6H,7H2,(H,19,20)
InChIKeyQXLRFEVXWDMHTN-UHFFFAOYSA-N
XLogP2.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 43397441) is 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2ccc(Cl)s2)c(=O)c2ccccc12.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is QXLRFEVXWDMHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3S/c15-11-6-5-8(21-11)7-17-13(18)10-4-2-1-3-9(10)12(16-17)14(19)20/h1-6H,7H2,(H,19,20).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 320.76 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 43397441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).