(propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate

C15H14F3N3O4S2 — CID 17381986

IUPAC(propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
SMILESCC(C)=NOC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O4S2/c1-9(2)21-25-13(22)5-7-27(23,24)14-19-10(11-4-3-6-26-11)8-12(20-14)15(16,17)18/h3-4,6,8H,5,7H2,1-2H3
InChIKeyXGTBEUMCIURYLV-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.33
Rot. Bonds6

About (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate

(propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate (PubChem CID 17381986) has the molecular formula C15H14F3N3O4S2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
PubChem CID17381986
Molecular FormulaC15H14F3N3O4S2
Molecular Weight421.42 g/mol
Exact Mass421.04
IUPAC Name(propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
SMILESCC(C)=NOC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O4S2/c1-9(2)21-25-13(22)5-7-27(23,24)14-19-10(11-4-3-6-26-11)8-12(20-14)15(16,17)18/h3-4,6,8H,5,7H2,1-2H3
InChIKeyXGTBEUMCIURYLV-UHFFFAOYSA-N
XLogP3.33
TPSA98.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The IUPAC name of (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate (CID 17381986) is (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate.
What is the SMILES notation for (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The canonical SMILES for (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate is CC(C)=NOC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
The InChIKey is XGTBEUMCIURYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4S2/c1-9(2)21-25-13(22)5-7-27(23,24)14-19-10(11-4-3-6-26-11)8-12(20-14)15(16,17)18/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate?
(propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate has a molecular weight of 421.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate is sourced from PubChem (CID 17381986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).