2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

C17H13F3N2OS2 — CID 134201852

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H13F3N2OS2/c1-23-12-5-2-4-11(8-12)10-25-16-21-13(14-6-3-7-24-14)9-15(22-16)17(18,19)20/h2-9H,10H2,1H3
InChIKeyVGQJZJBJCOGSIN-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.52
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine

2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201852) has the molecular formula C17H13F3N2OS2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201852
Molecular FormulaC17H13F3N2OS2
Molecular Weight382.43 g/mol
Exact Mass382.04
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H13F3N2OS2/c1-23-12-5-2-4-11(8-12)10-25-16-21-13(14-6-3-7-24-14)9-15(22-16)17(18,19)20/h2-9H,10H2,1H3
InChIKeyVGQJZJBJCOGSIN-UHFFFAOYSA-N
XLogP5.52
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201852) is 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is COc1cccc(CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is VGQJZJBJCOGSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS2/c1-23-12-5-2-4-11(8-12)10-25-16-21-13(14-6-3-7-24-14)9-15(22-16)17(18,19)20/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 382.43 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).