3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one

C9H8F3N3OS — CID 43752799

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESNCC(n1cnc2sccc2c1=O)C(F)(F)F
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)6(3-13)15-4-14-7-5(8(15)16)1-2-17-7/h1-2,4,6H,3,13H2
InChIKeyVXMCLCFEWYLSEM-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.52
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 43752799) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID43752799
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESNCC(n1cnc2sccc2c1=O)C(F)(F)F
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)6(3-13)15-4-14-7-5(8(15)16)1-2-17-7/h1-2,4,6H,3,13H2
InChIKeyVXMCLCFEWYLSEM-UHFFFAOYSA-N
XLogP1.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 43752799) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one is NCC(n1cnc2sccc2c1=O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VXMCLCFEWYLSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c10-9(11,12)6(3-13)15-4-14-7-5(8(15)16)1-2-17-7/h1-2,4,6H,3,13H2.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 263.24 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43752799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).