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

C20H14F2N2OS2 — CID 32518922

IUPAC(1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol
SMILESO[C@H](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/t17-/m1/s1
InChIKeyYERUOPTWANWDMN-QGZVFWFLSA-N
MW400.48 g/mol
LogP5.46
Rot. Bonds5

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

(1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol (PubChem CID 32518922) has the molecular formula C20H14F2N2OS2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol
PubChem CID32518922
Molecular FormulaC20H14F2N2OS2
Molecular Weight400.48 g/mol
Exact Mass400.05
IUPAC Name(1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol
SMILESO[C@H](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/t17-/m1/s1
InChIKeyYERUOPTWANWDMN-QGZVFWFLSA-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 (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol (CID 32518922) is (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol is O[C@H](CSc1ncnc2scc(-c3ccc(F)cc3)c12)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
The InChIKey is YERUOPTWANWDMN-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol?
(1S)-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 (1S)-1-(4-fluorophenyl)-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethanol is sourced from PubChem (CID 32518922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).