4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

C12H15N3O2S — CID 122058535

IUPAC4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCCc1nc(NCCCC(=O)O)c2ccsc2n1
InChIInChI=1S/C12H15N3O2S/c1-2-9-14-11(13-6-3-4-10(16)17)8-5-7-18-12(8)15-9/h5,7H,2-4,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyDLBPRWDPIAOEDI-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.53
Rot. Bonds6

About 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid

4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 122058535) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
PubChem CID122058535
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
SMILESCCc1nc(NCCCC(=O)O)c2ccsc2n1
InChIInChI=1S/C12H15N3O2S/c1-2-9-14-11(13-6-3-4-10(16)17)8-5-7-18-12(8)15-9/h5,7H,2-4,6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyDLBPRWDPIAOEDI-UHFFFAOYSA-N
XLogP2.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122060901
2-ethyl-N-(2-pyrrol-1-ylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133403949
4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-methoxybutan-2-ol
CID 133415292
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-ethylthieno[2,3-d]pyrimidin-4-amine
CID 133404655
(2S)-2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122050114
2-ethyl-N-[2-(4-fluorophenyl)sulfonylethyl]thieno[2,3-d]pyrimidin-4-amine
CID 133404764
2-ethyl-N-(2-methyl-2-methylsulfanylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 133403664
2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-thiophen-3-ylethanol
CID 133418146
2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-pyridin-2-ylacetamide
CID 133404654
5-[[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]furan-2-carboxamide
CID 133403805
N-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-ethylthieno[2,3-d]pyrimidin-4-amine
CID 133403780
N-[2-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]pyridine-3-sulfonamide
CID 133423697

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid (CID 122058535) is 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is CCc1nc(NCCCC(=O)O)c2ccsc2n1.
What is the InChIKey of 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is DLBPRWDPIAOEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-2-9-14-11(13-6-3-4-10(16)17)8-5-7-18-12(8)15-9/h5,7H,2-4,6H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid?
4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 122058535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).