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

C19H16F3N3O3S2 — CID 3145739

IUPACN-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C19H16F3N3O3S2/c1-27-11-5-6-12(14(8-11)28-2)23-17(26)10-30-18-24-13(15-4-3-7-29-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeyYVTLGFRJARSZMD-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.97
Rot. Bonds7

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

N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3145739) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3145739
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C19H16F3N3O3S2/c1-27-11-5-6-12(14(8-11)28-2)23-17(26)10-30-18-24-13(15-4-3-7-29-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeyYVTLGFRJARSZMD-UHFFFAOYSA-N
XLogP4.97
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3145739) is N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is YVTLGFRJARSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c1-27-11-5-6-12(14(8-11)28-2)23-17(26)10-30-18-24-13(15-4-3-7-29-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 455.48 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3145739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).