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

C18H14F3N3O2S2 — CID 1152343

IUPACN-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O2S2/c1-26-12-6-4-11(5-7-12)22-16(25)10-28-17-23-13(14-3-2-8-27-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyPEZVJQSOCWTCEK-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.96
Rot. Bonds6

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

N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152343) has the molecular formula C18H14F3N3O2S2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152343
Molecular FormulaC18H14F3N3O2S2
Molecular Weight425.46 g/mol
Exact Mass425.05
IUPAC NameN-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O2S2/c1-26-12-6-4-11(5-7-12)22-16(25)10-28-17-23-13(14-3-2-8-27-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyPEZVJQSOCWTCEK-UHFFFAOYSA-N
XLogP4.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152343) is N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is PEZVJQSOCWTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S2/c1-26-12-6-4-11(5-7-12)22-16(25)10-28-17-23-13(14-3-2-8-27-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 425.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).