1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C17H10ClF3N2OS2 — CID 82018277

IUPAC1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF3N2OS2/c18-11-5-3-10(4-6-11)13(24)9-26-16-22-12(14-2-1-7-25-14)8-15(23-16)17(19,20)21/h1-8H,9H2
InChIKeyXNEOIHPIPXSFLU-UHFFFAOYSA-N
MW414.86 g/mol
LogP5.85
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 82018277) has the molecular formula C17H10ClF3N2OS2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID82018277
Molecular FormulaC17H10ClF3N2OS2
Molecular Weight414.86 g/mol
Exact Mass413.99
IUPAC Name1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H10ClF3N2OS2/c18-11-5-3-10(4-6-11)13(24)9-26-16-22-12(14-2-1-7-25-14)8-15(23-16)17(19,20)21/h1-8H,9H2
InChIKeyXNEOIHPIPXSFLU-UHFFFAOYSA-N
XLogP5.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 82018277) is 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is XNEOIHPIPXSFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2OS2/c18-11-5-3-10(4-6-11)13(24)9-26-16-22-12(14-2-1-7-25-14)8-15(23-16)17(19,20)21/h1-8H,9H2.
What are the key properties of 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 414.86 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 82018277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).