1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C17H11F3N2O3S2 — CID 4749919

IUPAC1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H11F3N2O3S2/c18-17(19,20)15-7-10(14-2-1-5-26-14)21-16(22-15)27-8-13(25)9-3-4-11(23)12(24)6-9/h1-7,23-24H,8H2
InChIKeyZTDZCCJTTSPQKF-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.61
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 4749919) has the molecular formula C17H11F3N2O3S2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID4749919
Molecular FormulaC17H11F3N2O3S2
Molecular Weight412.41 g/mol
Exact Mass412.02
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C17H11F3N2O3S2/c18-17(19,20)15-7-10(14-2-1-5-26-14)21-16(22-15)27-8-13(25)9-3-4-11(23)12(24)6-9/h1-7,23-24H,8H2
InChIKeyZTDZCCJTTSPQKF-UHFFFAOYSA-N
XLogP4.61
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 4749919) is 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is ZTDZCCJTTSPQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S2/c18-17(19,20)15-7-10(14-2-1-5-26-14)21-16(22-15)27-8-13(25)9-3-4-11(23)12(24)6-9/h1-7,23-24H,8H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 412.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 4749919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).