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

C12H13N3O4S — CID 60988516

IUPAC3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C12H13N3O4S/c1-14(4-2-10(17)18)9(16)6-15-7-13-11-8(12(15)19)3-5-20-11/h3,5,7H,2,4,6H2,1H3,(H,17,18)
InChIKeyOLKUALYVPIGMPM-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.39
Rot. Bonds5

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

3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid (PubChem CID 60988516) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
PubChem CID60988516
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C12H13N3O4S/c1-14(4-2-10(17)18)9(16)6-15-7-13-11-8(12(15)19)3-5-20-11/h3,5,7H,2,4,6H2,1H3,(H,17,18)
InChIKeyOLKUALYVPIGMPM-UHFFFAOYSA-N
XLogP0.39
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 61244486
2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid
CID 61012494
N-(2-hydroxyethyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 110886024
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 119207447
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 138041274
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594353
N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 46819114
N-(3-hydroxybutyl)-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 111695480
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 32877486
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18195420
N-[(2-methylpropan-2-yl)oxy]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 82726092
N-ethyl-N-naphthalen-1-yl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30812236

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid (CID 60988516) is 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
The InChIKey is OLKUALYVPIGMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-14(4-2-10(17)18)9(16)6-15-7-13-11-8(12(15)19)3-5-20-11/h3,5,7H,2,4,6H2,1H3,(H,17,18).
What are the key properties of 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid?
3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60988516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).