7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine

C20H10F6N2S2 — CID 2740286

IUPAC7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine
SMILESFC(F)(F)c1cccc(Sc2ncnc3c(-c4ccccc4)c(C(F)(F)F)sc23)c1
InChIInChI=1S/C20H10F6N2S2/c21-19(22,23)12-7-4-8-13(9-12)29-18-16-15(27-10-28-18)14(11-5-2-1-3-6-11)17(30-16)20(24,25)26/h1-10H
InChIKeyMYKRJGHZAZSDIT-UHFFFAOYSA-N
MW456.44 g/mol
LogP7.55
Rot. Bonds3

About 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine

7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine (PubChem CID 2740286) has the molecular formula C20H10F6N2S2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine
PubChem CID2740286
Molecular FormulaC20H10F6N2S2
Molecular Weight456.44 g/mol
Exact Mass456.02
IUPAC Name7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine
SMILESFC(F)(F)c1cccc(Sc2ncnc3c(-c4ccccc4)c(C(F)(F)F)sc23)c1
InChIInChI=1S/C20H10F6N2S2/c21-19(22,23)12-7-4-8-13(9-12)29-18-16-15(27-10-28-18)14(11-5-2-1-3-6-11)17(30-16)20(24,25)26/h1-10H
InChIKeyMYKRJGHZAZSDIT-UHFFFAOYSA-N
XLogP7.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine?
The IUPAC name of 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine (CID 2740286) is 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine?
The canonical SMILES for 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine is FC(F)(F)c1cccc(Sc2ncnc3c(-c4ccccc4)c(C(F)(F)F)sc23)c1.
What is the InChIKey of 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine?
The InChIKey is MYKRJGHZAZSDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N2S2/c21-19(22,23)12-7-4-8-13(9-12)29-18-16-15(27-10-28-18)14(11-5-2-1-3-6-11)17(30-16)20(24,25)26/h1-10H.
What are the key properties of 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine?
7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine has a molecular weight of 456.44 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 2740286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).