ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate

C13H16F3N3O3S2 — CID 88748758

IUPACethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nccc(SC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3S2/c1-2-22-10(20)4-3-7-23-11-17-6-5-9(19-11)24-12(21)18-8-13(14,15)16/h5-6H,2-4,7-8H2,1H3,(H,18,21)
InChIKeySWCSJCZCCXCODK-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.28
Rot. Bonds8

About ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate

ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate (PubChem CID 88748758) has the molecular formula C13H16F3N3O3S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate
PubChem CID88748758
Molecular FormulaC13H16F3N3O3S2
Molecular Weight383.42 g/mol
Exact Mass383.06
IUPAC Nameethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate
SMILESCCOC(=O)CCCSc1nccc(SC(=O)NCC(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3S2/c1-2-22-10(20)4-3-7-23-11-17-6-5-9(19-11)24-12(21)18-8-13(14,15)16/h5-6H,2-4,7-8H2,1H3,(H,18,21)
InChIKeySWCSJCZCCXCODK-UHFFFAOYSA-N
XLogP3.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate?
The IUPAC name of ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate (CID 88748758) is ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate is CCOC(=O)CCCSc1nccc(SC(=O)NCC(F)(F)F)n1.
What is the InChIKey of ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate?
The InChIKey is SWCSJCZCCXCODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S2/c1-2-22-10(20)4-3-7-23-11-17-6-5-9(19-11)24-12(21)18-8-13(14,15)16/h5-6H,2-4,7-8H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate?
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate has a molecular weight of 383.42 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,2,2-trifluoroethylcarbamoylsulfanyl)pyrimidin-2-yl]sulfanylbutanoate is sourced from PubChem (CID 88748758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).