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

C16H12F3N3O2S2 — CID 653985

IUPACN-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccco1
InChIInChI=1S/C16H12F3N3O2S2/c17-16(18,19)13-7-11(12-4-2-6-25-12)21-15(22-13)26-9-14(23)20-8-10-3-1-5-24-10/h1-7H,8-9H2,(H,20,23)
InChIKeyCXGPLYQGDWYKRH-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.23
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 653985) has the molecular formula C16H12F3N3O2S2 and a molecular weight of 399.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID653985
Molecular FormulaC16H12F3N3O2S2
Molecular Weight399.42 g/mol
Exact Mass399.03
IUPAC NameN-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccco1
InChIInChI=1S/C16H12F3N3O2S2/c17-16(18,19)13-7-11(12-4-2-6-25-12)21-15(22-13)26-9-14(23)20-8-10-3-1-5-24-10/h1-7H,8-9H2,(H,20,23)
InChIKeyCXGPLYQGDWYKRH-UHFFFAOYSA-N
XLogP4.23
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(Furan-2-ylmethyl)-3-((4-(methyl(propyl)amino)-6-(trifluoromethyl)pyrimidin-2-yl)thio)propanamide
CID 155541857
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 588017
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
N-(2-furanylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1101933
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
5-Thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 654450
2-[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-furan-2-ylmethyl-acetamide
CID 1146170
N-cyclopentyl-2-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetamide
CID 1152555
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-acetamide
CID 1152569
2-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-N-(2-thienylmethyl)acetamide
CID 1152575
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-propionamide
CID 1164779
N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 2945113

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 653985) is N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CXGPLYQGDWYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S2/c17-16(18,19)13-7-11(12-4-2-6-25-12)21-15(22-13)26-9-14(23)20-8-10-3-1-5-24-10/h1-7H,8-9H2,(H,20,23).
What are the key properties of N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 399.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 653985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).