3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one

C10H10F3N3OS — CID 62562983

IUPAC3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1CCNCC(F)(F)F
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)5-14-2-3-16-6-15-8-7(9(16)17)1-4-18-8/h1,4,6,14H,2-3,5H2
InChIKeyUTBNLTRXWCQNLB-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.61
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 62562983) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID62562983
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2ncn1CCNCC(F)(F)F
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)5-14-2-3-16-6-15-8-7(9(16)17)1-4-18-8/h1,4,6,14H,2-3,5H2
InChIKeyUTBNLTRXWCQNLB-UHFFFAOYSA-N
XLogP1.61
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one (CID 62562983) is 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2ncn1CCNCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UTBNLTRXWCQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c11-10(12,13)5-14-2-3-16-6-15-8-7(9(16)17)1-4-18-8/h1,4,6,14H,2-3,5H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 277.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethylamino)ethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62562983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).