3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

C18H19N3O2S — CID 9320304

IUPAC3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C18H19N3O2S/c1-12(2)11-21-18(23)15-8-4-3-7-14(15)16(20-21)17(22)19-10-13-6-5-9-24-13/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyUVIVSBGZCZXNRH-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.04
Rot. Bonds5

About 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (PubChem CID 9320304) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
PubChem CID9320304
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C18H19N3O2S/c1-12(2)11-21-18(23)15-8-4-3-7-14(15)16(20-21)17(22)19-10-13-6-5-9-24-13/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyUVIVSBGZCZXNRH-UHFFFAOYSA-N
XLogP3.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946825
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51143941
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 112836964
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 18271584
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (CID 9320304) is 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCc2cccs2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The InChIKey is UVIVSBGZCZXNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12(2)11-21-18(23)15-8-4-3-7-14(15)16(20-21)17(22)19-10-13-6-5-9-24-13/h3-9,12H,10-11H2,1-2H3,(H,19,22).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 9320304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).