3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C20H17F3N2O2S2 — CID 6620922

IUPAC3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)OCCCc1ccccc1
InChIInChI=1S/C20H17F3N2O2S2/c21-20(22,23)17-12-15(16-9-5-11-28-16)24-19(25-17)29-13-18(26)27-10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11-12H,4,8,10,13H2
InChIKeyJCXHTCAKQVYGFT-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.49
Rot. Bonds8

About 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 6620922) has the molecular formula C20H17F3N2O2S2 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID6620922
Molecular FormulaC20H17F3N2O2S2
Molecular Weight438.50 g/mol
Exact Mass438.07
IUPAC Name3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)OCCCc1ccccc1
InChIInChI=1S/C20H17F3N2O2S2/c21-20(22,23)17-12-15(16-9-5-11-28-16)24-19(25-17)29-13-18(26)27-10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11-12H,4,8,10,13H2
InChIKeyJCXHTCAKQVYGFT-UHFFFAOYSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 134201900
2-(2-Phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201967
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetic acid isopropyl ester
CID 993296
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873
N-(2,6-dimethylphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152424
Ethyl 2-({2-phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinyl}sulfanyl)acetate
CID 2767421
2-((4-(Thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetic acid
CID 777466
2-(3-Phenyl-3-phenylmethoxypropyl)sulfinyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201925
2-(3-Phenyl-3-phenylmethoxypropyl)sulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134201933
Methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylbutanoate
CID 134201983
2-(2-Phenylethylsulfinyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 134202039

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 6620922) is 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is JCXHTCAKQVYGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S2/c21-20(22,23)17-12-15(16-9-5-11-28-16)24-19(25-17)29-13-18(26)27-10-4-8-14-6-2-1-3-7-14/h1-3,5-7,9,11-12H,4,8,10,13H2.
What are the key properties of 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 438.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 6620922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).