N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C19H16F3N3O3S2 — CID 1152329

IUPACN-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C19H16F3N3O3S2/c1-27-13-6-5-11(8-14(13)28-2)23-17(26)10-30-18-24-12(15-4-3-7-29-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeySRNJKDWJXMSSCW-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.97
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1152329) has the molecular formula C19H16F3N3O3S2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1152329
Molecular FormulaC19H16F3N3O3S2
Molecular Weight455.48 g/mol
Exact Mass455.06
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C19H16F3N3O3S2/c1-27-13-6-5-11(8-14(13)28-2)23-17(26)10-30-18-24-12(15-4-3-7-29-15)9-16(25-18)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,26)
InChIKeySRNJKDWJXMSSCW-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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Related Compounds

2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-thienylmethyl)acetamide
CID 993239
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 993318
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]acetamide
CID 1146111
N-(3-chloro-4-methoxyphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152397
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
N-(2,4-dimethoxyphenyl)-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetamide
CID 3145739
N-(4-Ethoxy-2-nitro-phenyl)-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3145758
3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 4231518
N-(1,3-benzodioxol-5-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
CID 2238231
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]guanidine
CID 9567962
N-Benzo[1,3]dioxol-5-yl-2-[4-(4-fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 1146203
2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1152338

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1152329) is N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SRNJKDWJXMSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S2/c1-27-13-6-5-11(8-14(13)28-2)23-17(26)10-30-18-24-12(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-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3,4-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-(3,4-dimethoxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1152329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).