2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid

C13H15N3O4S — CID 61012494

IUPAC2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H15N3O4S/c1-2-4-15(7-11(18)19)10(17)6-16-8-14-12-9(13(16)20)3-5-21-12/h3,5,8H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyAKJDBUHZFPQJCS-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.78
Rot. Bonds6

About 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid

2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid (PubChem CID 61012494) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid
PubChem CID61012494
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H15N3O4S/c1-2-4-15(7-11(18)19)10(17)6-16-8-14-12-9(13(16)20)3-5-21-12/h3,5,8H,2,4,6-7H2,1H3,(H,18,19)
InChIKeyAKJDBUHZFPQJCS-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 60988516
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24593237
N-ethyl-N-naphthalen-1-yl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 30812236
methyl 3-[methyl-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 61244486
N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 46819114
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
N-(methylcarbamoyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594302
(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid
CID 107564302
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-methylpropan-2-yl)oxy]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 82726092
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594353

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid (CID 61012494) is 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid?
The InChIKey is AKJDBUHZFPQJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-2-4-15(7-11(18)19)10(17)6-16-8-14-12-9(13(16)20)3-5-21-12/h3,5,8H,2,4,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid?
2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid has a molecular weight of 309.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-propylamino]acetic acid is sourced from PubChem (CID 61012494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).