2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C17H13F3N2O2S2 — CID 134201920

IUPAC2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(CS(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13F3N2O2S2/c1-24-12-6-4-11(5-7-12)10-26(23)16-21-13(14-3-2-8-25-14)9-15(22-16)17(18,19)20/h2-9H,10H2,1H3
InChIKeyGUZWWWPXEWOYTG-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.54
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201920) has the molecular formula C17H13F3N2O2S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201920
Molecular FormulaC17H13F3N2O2S2
Molecular Weight398.43 g/mol
Exact Mass398.04
IUPAC Name2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(CS(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H13F3N2O2S2/c1-24-12-6-4-11(5-7-12)10-26(23)16-21-13(14-3-2-8-25-14)9-15(22-16)17(18,19)20/h2-9H,10H2,1H3
InChIKeyGUZWWWPXEWOYTG-UHFFFAOYSA-N
XLogP4.54
TPSA52.08 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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201920) is 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is COc1ccc(CS(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is GUZWWWPXEWOYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S2/c1-24-12-6-4-11(5-7-12)10-26(23)16-21-13(14-3-2-8-25-14)9-15(22-16)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 398.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfinyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).