2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid

C13H17N3O2S — CID 2930113

IUPAC2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1cc2c(NC(C(=O)O)C(C)C)ncnc2s1
InChIInChI=1S/C13H17N3O2S/c1-4-8-5-9-11(14-6-15-12(9)19-8)16-10(7(2)3)13(17)18/h5-7,10H,4H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyZAROJAQKUIDXDM-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.77
Rot. Bonds5

About 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 2930113) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID2930113
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCCc1cc2c(NC(C(=O)O)C(C)C)ncnc2s1
InChIInChI=1S/C13H17N3O2S/c1-4-8-5-9-11(14-6-15-12(9)19-8)16-10(7(2)3)13(17)18/h5-7,10H,4H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyZAROJAQKUIDXDM-UHFFFAOYSA-N
XLogP2.77
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 2930113) is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is CCc1cc2c(NC(C(=O)O)C(C)C)ncnc2s1.
What is the InChIKey of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is ZAROJAQKUIDXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-8-5-9-11(14-6-15-12(9)19-8)16-10(7(2)3)13(17)18/h5-7,10H,4H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid?
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 279.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 2930113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).