3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

C11H10F3N3O2S — CID 79798801

IUPAC3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCc1cc2c(NC(C)(C(=O)O)C(F)(F)F)ncnc2s1
InChIInChI=1S/C11H10F3N3O2S/c1-5-3-6-7(15-4-16-8(6)20-5)17-10(2,9(18)19)11(12,13)14/h3-4H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyMYOJHNBRMWWWKU-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.82
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 79798801) has the molecular formula C11H10F3N3O2S and a molecular weight of 305.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID79798801
Molecular FormulaC11H10F3N3O2S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
SMILESCc1cc2c(NC(C)(C(=O)O)C(F)(F)F)ncnc2s1
InChIInChI=1S/C11H10F3N3O2S/c1-5-3-6-7(15-4-16-8(6)20-5)17-10(2,9(18)19)11(12,13)14/h3-4H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyMYOJHNBRMWWWKU-UHFFFAOYSA-N
XLogP2.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid (CID 79798801) is 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid is Cc1cc2c(NC(C)(C(=O)O)C(F)(F)F)ncnc2s1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is MYOJHNBRMWWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2S/c1-5-3-6-7(15-4-16-8(6)20-5)17-10(2,9(18)19)11(12,13)14/h3-4H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 305.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 79798801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).