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

C16H11F3N2O2S2 — CID 134201965

IUPAC2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(Cc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)14-9-12(13-7-4-8-24-13)20-15(21-14)25(22,23)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyAJQWGLVTDVVASM-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.20
Rot. Bonds4

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

2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 134201965) has the molecular formula C16H11F3N2O2S2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID134201965
Molecular FormulaC16H11F3N2O2S2
Molecular Weight384.40 g/mol
Exact Mass384.02
IUPAC Name2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(Cc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H11F3N2O2S2/c17-16(18,19)14-9-12(13-7-4-8-24-13)20-15(21-14)25(22,23)10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyAJQWGLVTDVVASM-UHFFFAOYSA-N
XLogP4.20
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine (CID 134201965) is 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is O=S(=O)(Cc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is AJQWGLVTDVVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2S2/c17-16(18,19)14-9-12(13-7-4-8-24-13)20-15(21-14)25(22,23)10-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine?
2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 384.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).