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

C12H15N3O3S — CID 122060901

IUPAC3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCCc1nc(NCC(C)(O)C(=O)O)c2ccsc2n1
InChIInChI=1S/C12H15N3O3S/c1-3-8-14-9(7-4-5-19-10(7)15-8)13-6-12(2,18)11(16)17/h4-5,18H,3,6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyCDCRUBZFYBYYGT-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.50
Rot. Bonds5

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

3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122060901) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122060901
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCCc1nc(NCC(C)(O)C(=O)O)c2ccsc2n1
InChIInChI=1S/C12H15N3O3S/c1-3-8-14-9(7-4-5-19-10(7)15-8)13-6-12(2,18)11(16)17/h4-5,18H,3,6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyCDCRUBZFYBYYGT-UHFFFAOYSA-N
XLogP1.50
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid (CID 122060901) is 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid is CCc1nc(NCC(C)(O)C(=O)O)c2ccsc2n1.
What is the InChIKey of 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is CDCRUBZFYBYYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-8-14-9(7-4-5-19-10(7)15-8)13-6-12(2,18)11(16)17/h4-5,18H,3,6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122060901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).