(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide

C22H19N3O3S — CID 25465268

IUPAC(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)n2nc(-c3cccs3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H19N3O3S/c1-14(21(26)23-15-9-11-16(28-2)12-10-15)25-22(27)18-7-4-3-6-17(18)20(24-25)19-8-5-13-29-19/h3-14H,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyKUKXZYCWRLJEQZ-AWEZNQCLSA-N
MW405.48 g/mol
LogP4.33
Rot. Bonds5

About (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide

(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide (PubChem CID 25465268) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
PubChem CID25465268
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)n2nc(-c3cccs3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H19N3O3S/c1-14(21(26)23-15-9-11-16(28-2)12-10-15)25-22(27)18-7-4-3-6-17(18)20(24-25)19-8-5-13-29-19/h3-14H,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyKUKXZYCWRLJEQZ-AWEZNQCLSA-N
XLogP4.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
(2R)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 51595694
(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-ethoxyphenyl)propanamide
CID 51595695
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
2-methyl-4-thiophen-2-ylphthalazin-1-one
CID 17487388
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
(2R)-N-(3-methoxyphenyl)-2-(1-oxophthalazin-2-yl)propanamide
CID 95118182
2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
N-(4-methoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7899964
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
(2R)-N-(7-methoxyquinolin-3-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 97266945

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide (CID 25465268) is (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide is COc1ccc(NC(=O)[C@H](C)n2nc(-c3cccs3)c3ccccc3c2=O)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide?
The InChIKey is KUKXZYCWRLJEQZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14(21(26)23-15-9-11-16(28-2)12-10-15)25-22(27)18-7-4-3-6-17(18)20(24-25)19-8-5-13-29-19/h3-14H,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide?
(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide has a molecular weight of 405.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide is sourced from PubChem (CID 25465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).