4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid

C14H10N2O3S — CID 43565120

IUPAC4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2cccs2)c(=O)c2ccccc12
InChIInChI=1S/C14H10N2O3S/c17-13-11-6-2-1-5-10(11)12(14(18)19)15-16(13)8-9-4-3-7-20-9/h1-7H,8H2,(H,18,19)
InChIKeyLXVZIBPPMPJNBW-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.20
Rot. Bonds3

About 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid

4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid (PubChem CID 43565120) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
PubChem CID43565120
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid
SMILESO=C(O)c1nn(Cc2cccs2)c(=O)c2ccccc12
InChIInChI=1S/C14H10N2O3S/c17-13-11-6-2-1-5-10(11)12(14(18)19)15-16(13)8-9-4-3-7-20-9/h1-7H,8H2,(H,18,19)
InChIKeyLXVZIBPPMPJNBW-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-bromothiophen-2-yl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 43565119
3-[(2-chlorophenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 5304395
4-oxo-3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]phthalazine-1-carboxylic acid
CID 2653474
3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2467960
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[(E)-3-chloroprop-2-enyl]-4-oxophthalazine-1-carboxylic acid
CID 43398131
3-(3-methylsulfonylpropyl)-4-oxophthalazine-1-carboxylic acid
CID 63191282
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2079190
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid?
The IUPAC name of 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid (CID 43565120) is 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid.
What is the SMILES notation for 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid?
The canonical SMILES for 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid is O=C(O)c1nn(Cc2cccs2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid?
The InChIKey is LXVZIBPPMPJNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-13-11-6-2-1-5-10(11)12(14(18)19)15-16(13)8-9-4-3-7-20-9/h1-7H,8H2,(H,18,19).
What are the key properties of 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid?
4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid has a molecular weight of 286.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(thiophen-2-ylmethyl)phthalazine-1-carboxylic acid is sourced from PubChem (CID 43565120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).