methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate

C20H21N3O4S — CID 51966333

IUPACmethyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate
SMILESCCCCn1nc(C(=O)[C@@H](C(=O)OC)c2nc(C)cs2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-5-10-23-19(25)14-9-7-6-8-13(14)16(22-23)17(24)15(20(26)27-3)18-21-12(2)11-28-18/h6-9,11,15H,4-5,10H2,1-3H3/t15-/m1/s1
InChIKeyYUWOAHNRTVFXPY-OAHLLOKOSA-N
MW399.47 g/mol
LogP3.10
Rot. Bonds7

About methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate

methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate (PubChem CID 51966333) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate
PubChem CID51966333
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate
SMILESCCCCn1nc(C(=O)[C@@H](C(=O)OC)c2nc(C)cs2)c2ccccc2c1=O
InChIInChI=1S/C20H21N3O4S/c1-4-5-10-23-19(25)14-9-7-6-8-13(14)16(22-23)17(24)15(20(26)27-3)18-21-12(2)11-28-18/h6-9,11,15H,4-5,10H2,1-3H3/t15-/m1/s1
InChIKeyYUWOAHNRTVFXPY-OAHLLOKOSA-N
XLogP3.10
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55913406

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate (CID 51966333) is methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate is CCCCn1nc(C(=O)[C@@H](C(=O)OC)c2nc(C)cs2)c2ccccc2c1=O.
What is the InChIKey of methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate?
The InChIKey is YUWOAHNRTVFXPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-5-10-23-19(25)14-9-7-6-8-13(14)16(22-23)17(24)15(20(26)27-3)18-21-12(2)11-28-18/h6-9,11,15H,4-5,10H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate?
methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate has a molecular weight of 399.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-butyl-4-oxophthalazin-1-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 51966333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).