2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid

C15H18N4O4S — CID 136552694

IUPAC2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
SMILESCOC(C)(C(=O)O)C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C15H18N4O4S/c1-15(23-2,14(21)22)13(20)19-6-4-18(5-7-19)11-10-3-8-24-12(10)17-9-16-11/h3,8-9H,4-7H2,1-2H3,(H,21,22)
InChIKeyGUFSUVYBEFJPGF-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.83
Rot. Bonds4

About 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid

2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid (PubChem CID 136552694) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
PubChem CID136552694
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid
SMILESCOC(C)(C(=O)O)C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C15H18N4O4S/c1-15(23-2,14(21)22)13(20)19-6-4-18(5-7-19)11-10-3-8-24-12(10)17-9-16-11/h3,8-9H,4-7H2,1-2H3,(H,21,22)
InChIKeyGUFSUVYBEFJPGF-UHFFFAOYSA-N
XLogP0.83
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
2-cyclobutyl-2-hydroxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 139008779
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
[4-[(4-tert-butylphenoxy)methyl]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814578
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 120641230
[4-(methoxymethyl)piperidin-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120641229
2-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanethioamide
CID 63342372
2-(2-methoxyethylamino)-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 119842629

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid (CID 136552694) is 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid is COC(C)(C(=O)O)C(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid?
The InChIKey is GUFSUVYBEFJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-15(23-2,14(21)22)13(20)19-6-4-18(5-7-19)11-10-3-8-24-12(10)17-9-16-11/h3,8-9H,4-7H2,1-2H3,(H,21,22).
What are the key properties of 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid?
2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid has a molecular weight of 350.40 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-3-oxo-3-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 136552694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).