3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid

C10H8F3N3O2S — CID 79798021

IUPAC3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid
SMILESCC(Nc1ncnc2sccc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O2S/c1-9(8(17)18,10(11,12)13)16-6-5-2-3-19-7(5)15-4-14-6/h2-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyZXFVZJUTCRITOQ-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.51
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid (PubChem CID 79798021) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid
PubChem CID79798021
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid
SMILESCC(Nc1ncnc2sccc12)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H8F3N3O2S/c1-9(8(17)18,10(11,12)13)16-6-5-2-3-19-7(5)15-4-14-6/h2-4H,1H3,(H,17,18)(H,14,15,16)
InChIKeyZXFVZJUTCRITOQ-UHFFFAOYSA-N
XLogP2.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.51
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-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid (CID 79798021) is 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid is CC(Nc1ncnc2sccc12)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid?
The InChIKey is ZXFVZJUTCRITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c1-9(8(17)18,10(11,12)13)16-6-5-2-3-19-7(5)15-4-14-6/h2-4H,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid has a molecular weight of 291.25 g/mol, XLogP of 2.51, 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-(thieno[2,3-d]pyrimidin-4-ylamino)propanoic acid is sourced from PubChem (CID 79798021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).