2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C10H10F3N3OS2 — CID 136842313

IUPAC2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCSC(F)(F)F)nc2ccsc12
InChIInChI=1S/C10H10F3N3OS2/c11-10(12,13)19-4-2-14-5-7-15-6-1-3-18-8(6)9(17)16-7/h1,3,14H,2,4-5H2,(H,15,16,17)
InChIKeyUCLODONHOCCEHT-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.33
Rot. Bonds5

About 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136842313) has the molecular formula C10H10F3N3OS2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136842313
Molecular FormulaC10H10F3N3OS2
Molecular Weight309.34 g/mol
Exact Mass309.02
IUPAC Name2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCCSC(F)(F)F)nc2ccsc12
InChIInChI=1S/C10H10F3N3OS2/c11-10(12,13)19-4-2-14-5-7-15-6-1-3-18-8(6)9(17)16-7/h1,3,14H,2,4-5H2,(H,15,16,17)
InChIKeyUCLODONHOCCEHT-UHFFFAOYSA-N
XLogP2.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
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 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136842313) is 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CNCCSC(F)(F)F)nc2ccsc12.
What is the InChIKey of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UCLODONHOCCEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS2/c11-10(12,13)19-4-2-14-5-7-15-6-1-3-18-8(6)9(17)16-7/h1,3,14H,2,4-5H2,(H,15,16,17).
What are the key properties of 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 309.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136842313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).