2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid

C12H13N3O4S — CID 39164975

IUPAC2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(C)(C)C(=O)O)sc2nc[nH]c(=O)c12
InChIInChI=1S/C12H13N3O4S/c1-5-6-8(16)13-4-14-10(6)20-7(5)9(17)15-12(2,3)11(18)19/h4H,1-3H3,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyJXLSHHVSEIHLDL-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.89
Rot. Bonds3

About 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid

2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid (PubChem CID 39164975) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
PubChem CID39164975
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)NC(C)(C)C(=O)O)sc2nc[nH]c(=O)c12
InChIInChI=1S/C12H13N3O4S/c1-5-6-8(16)13-4-14-10(6)20-7(5)9(17)15-12(2,3)11(18)19/h4H,1-3H3,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyJXLSHHVSEIHLDL-UHFFFAOYSA-N
XLogP0.89
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

N-(1-hydroxy-2-methylbutan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 64556977
(2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164923
N-(1,3-dihydroxypropan-2-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 65312350
(2S)-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
CID 39164951
methyl 3-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoate
CID 60628973
5-methyl-N-(4-methyl-1H-pyrazol-5-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 104620178
5-methyl-N-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 126476924
4-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]pentanoic acid
CID 82032566
ethyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
N-[2-(4-methoxyphenyl)sulfonylethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46974358
N-(3-hydroxy-4-methoxybutyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 106242685
5-methyl-4-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 91639491

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid (CID 39164975) is 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid is Cc1c(C(=O)NC(C)(C)C(=O)O)sc2nc[nH]c(=O)c12.
What is the InChIKey of 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
The InChIKey is JXLSHHVSEIHLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-5-6-8(16)13-4-14-10(6)20-7(5)9(17)15-12(2,3)11(18)19/h4H,1-3H3,(H,15,17)(H,18,19)(H,13,14,16).
What are the key properties of 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid?
2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 39164975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).