2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C17H13F3N2O2S2 — CID 134201967

IUPAC2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(CCc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H13F3N2O2S2/c18-17(19,20)15-11-13(14-7-4-9-25-14)21-16(22-15)26(23,24)10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2
InChIKeyCUFXDPKWUBCCPK-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.24
Rot. Bonds5

About 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201967) has the molecular formula C17H13F3N2O2S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201967
Molecular FormulaC17H13F3N2O2S2
Molecular Weight398.43 g/mol
Exact Mass398.04
IUPAC Name2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(CCc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H13F3N2O2S2/c18-17(19,20)15-11-13(14-7-4-9-25-14)21-16(22-15)26(23,24)10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2
InChIKeyCUFXDPKWUBCCPK-UHFFFAOYSA-N
XLogP4.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine, 2-(ethylsulfonyl)-4-(2-thienyl)-6-(trifluoromethyl)-
CID 17024838
2-Methylsulfonyl-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3236803
2-Methylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 3245258
4-(4-(Methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 23497471
2-(4-methylsulfonylphenyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 24205505
2-(4-methylsulfonylphenyl)-N-[(5-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456591
4-Methyl-2-methylsulfonyl-6-thiophen-2-ylpyrimidine
CID 97755228
Ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 134201900
2-[(1,1-Dioxido-1-benzothien-3-yl)thio]-4,6-dimethylpyrimidine
CID 705143
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 993301
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201967) is 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is O=S(=O)(CCc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is CUFXDPKWUBCCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S2/c18-17(19,20)15-11-13(14-7-4-9-25-14)21-16(22-15)26(23,24)10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2.
What are the key properties of 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 398.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfonyl)-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).