1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol

C20H14F2N2OS2 — CID 75402490

IUPAC1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol
SMILESOC(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc(F)cc1
InChIInChI=1S/C20H14F2N2OS2/c21-14-5-1-12(2-6-14)16-9-26-19-18(16)20(24-11-23-19)27-10-17(25)13-3-7-15(22)8-4-13/h1-9,11,17,25H,10H2
InChIKeyYERUOPTWANWDMN-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.46
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol

1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol (PubChem CID 75402490) has the molecular formula C20H14F2N2OS2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol
PubChem CID75402490
Molecular FormulaC20H14F2N2OS2
Molecular Weight400.48 g/mol
Exact Mass400.05
IUPAC Name1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol
SMILESOC(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc(F)cc1
InChIInChI=1S/C20H14F2N2OS2/c21-14-5-1-12(2-6-14)16-9-26-19-18(16)20(24-11-23-19)27-10-17(25)13-3-7-15(22)8-4-13/h1-9,11,17,25H,10H2
InChIKeyYERUOPTWANWDMN-UHFFFAOYSA-N
XLogP5.46
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol (CID 75402490) is 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol is OC(CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
The InChIKey is YERUOPTWANWDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2OS2/c21-14-5-1-12(2-6-14)16-9-26-19-18(16)20(24-11-23-19)27-10-17(25)13-3-7-15(22)8-4-13/h1-9,11,17,25H,10H2.
What are the key properties of 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol has a molecular weight of 400.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol is sourced from PubChem (CID 75402490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).