3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid

C12H13N3O4S — CID 39164887

IUPAC3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
SMILESCc1cc2c(=O)n(CC(=O)NCCC(=O)O)cnc2s1
InChIInChI=1S/C12H13N3O4S/c1-7-4-8-11(20-7)14-6-15(12(8)19)5-9(16)13-3-2-10(17)18/h4,6H,2-3,5H2,1H3,(H,13,16)(H,17,18)
InChIKeyVJPQLXCKJJYYMM-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.36
Rot. Bonds5

About 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid

3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid (PubChem CID 39164887) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
PubChem CID39164887
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
SMILESCc1cc2c(=O)n(CC(=O)NCCC(=O)O)cnc2s1
InChIInChI=1S/C12H13N3O4S/c1-7-4-8-11(20-7)14-6-15(12(8)19)5-9(16)13-3-2-10(17)18/h4,6H,2-3,5H2,1H3,(H,13,16)(H,17,18)
InChIKeyVJPQLXCKJJYYMM-UHFFFAOYSA-N
XLogP0.36
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23963812
2-methyl-2-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 39164915
2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 3649161
3-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 118280400
N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 126479918
N-(3,4-dimethoxyphenyl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4055518
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 20970736
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4112311
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249
N-benzyl-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 733717
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 92715236

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid (CID 39164887) is 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid is Cc1cc2c(=O)n(CC(=O)NCCC(=O)O)cnc2s1.
What is the InChIKey of 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
The InChIKey is VJPQLXCKJJYYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-7-4-8-11(20-7)14-6-15(12(8)19)5-9(16)13-3-2-10(17)18/h4,6H,2-3,5H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 39164887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).