N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H16F3N3O2S2 — CID 1152426

IUPACN-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H16F3N3O2S2/c1-2-27-13-7-5-12(6-8-13)23-17(26)11-29-18-24-14(15-4-3-9-28-15)10-16(25-18)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)
InChIKeyISAAZCXYJBLZFN-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.35
Rot. Bonds7

About N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152426) has the molecular formula C19H16F3N3O2S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152426
Molecular FormulaC19H16F3N3O2S2
Molecular Weight439.48 g/mol
Exact Mass439.06
IUPAC NameN-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H16F3N3O2S2/c1-2-27-13-7-5-12(6-8-13)23-17(26)11-29-18-24-14(15-4-3-9-28-15)10-16(25-18)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)
InChIKeyISAAZCXYJBLZFN-UHFFFAOYSA-N
XLogP5.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152426) is N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is ISAAZCXYJBLZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S2/c1-2-27-13-7-5-12(6-8-13)23-17(26)11-29-18-24-14(15-4-3-9-28-15)10-16(25-18)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 439.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).