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

C14H9BrN2O3S — CID 43565119

IUPAC3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(Br)s2)c(=O)c2ccccc12
InChIInChI=1S/C14H9BrN2O3S/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)
InChIKeyJKAGBCWQDUYGAH-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.97
Rot. Bonds3

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

3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 43565119) has the molecular formula C14H9BrN2O3S and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID43565119
Molecular FormulaC14H9BrN2O3S
Molecular Weight365.21 g/mol
Exact Mass363.95
IUPAC Name3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(Br)s2)c(=O)c2ccccc12
InChIInChI=1S/C14H9BrN2O3S/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)
InChIKeyJKAGBCWQDUYGAH-UHFFFAOYSA-N
XLogP2.97
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
CID 43565120
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
CID 43398131
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid
CID 2653474
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
3-[4-(4-bromophenyl)-4-oxobutyl]-4-oxophthalazine-1-carboxylic acid
CID 2079093
3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2347297
3-[2-(carbamoylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2629330
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 43565119) is 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2ccc(Br)s2)c(=O)c2ccccc12.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is JKAGBCWQDUYGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3S/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-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 365.21 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 43565119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).