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

C13H15N3O4S — CID 107564302

IUPAC(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)Cn1cnc2sccc2c1=O)C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-2-3-9(13(19)20)15-10(17)6-16-7-14-11-8(12(16)18)4-5-21-11/h4-5,7,9H,2-3,6H2,1H3,(H,15,17)(H,19,20)/t9-/m0/s1
InChIKeyBALTVAWBJKXGMX-VIFPVBQESA-N
MW309.35 g/mol
LogP0.83
Rot. Bonds6

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

(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid (PubChem CID 107564302) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid
PubChem CID107564302
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)Cn1cnc2sccc2c1=O)C(=O)O
InChIInChI=1S/C13H15N3O4S/c1-2-3-9(13(19)20)15-10(17)6-16-7-14-11-8(12(16)18)4-5-21-11/h4-5,7,9H,2-3,6H2,1H3,(H,15,17)(H,19,20)/t9-/m0/s1
InChIKeyBALTVAWBJKXGMX-VIFPVBQESA-N
XLogP0.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]propanoic acid
CID 80749574
(2S)-2-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]hexanoic acid
CID 120614267
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
N-[(2S)-1-methoxypropan-2-yl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 40898847
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9463568
N-(methylcarbamoyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594302
N-(3,5-dimethylphenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083656
N-[4-(furan-2-yl)butan-2-yl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 47010073
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 38861918
N-[(2-methylpropan-2-yl)oxy]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 82726092
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 24593237
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]acetamide
CID 92626378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid (CID 107564302) is (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid is CCC[C@H](NC(=O)Cn1cnc2sccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is BALTVAWBJKXGMX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-2-3-9(13(19)20)15-10(17)6-16-7-14-11-8(12(16)18)4-5-21-11/h4-5,7,9H,2-3,6H2,1H3,(H,15,17)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid?
(2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 107564302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).