4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine

C21H15FN2O2S2 — CID 7889410

IUPAC4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine
SMILESFc1cc2c(c(CSc3ncnc4sccc34)c1)O[C@H](c1ccccc1)OC2
InChIInChI=1S/C21H15FN2O2S2/c22-16-8-14-10-25-21(13-4-2-1-3-5-13)26-18(14)15(9-16)11-28-20-17-6-7-27-19(17)23-12-24-20/h1-9,12,21H,10-11H2/t21-/m1/s1
InChIKeyNINMWMLMGZNXBW-OAQYLSRUSA-N
MW410.50 g/mol
LogP5.73
Rot. Bonds4

About 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine

4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 7889410) has the molecular formula C21H15FN2O2S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine
PubChem CID7889410
Molecular FormulaC21H15FN2O2S2
Molecular Weight410.50 g/mol
Exact Mass410.06
IUPAC Name4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine
SMILESFc1cc2c(c(CSc3ncnc4sccc34)c1)O[C@H](c1ccccc1)OC2
InChIInChI=1S/C21H15FN2O2S2/c22-16-8-14-10-25-21(13-4-2-1-3-5-13)26-18(14)15(9-16)11-28-20-17-6-7-27-19(17)23-12-24-20/h1-9,12,21H,10-11H2/t21-/m1/s1
InChIKeyNINMWMLMGZNXBW-OAQYLSRUSA-N
XLogP5.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine (CID 7889410) is 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine is Fc1cc2c(c(CSc3ncnc4sccc34)c1)O[C@H](c1ccccc1)OC2.
What is the InChIKey of 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is NINMWMLMGZNXBW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15FN2O2S2/c22-16-8-14-10-25-21(13-4-2-1-3-5-13)26-18(14)15(9-16)11-28-20-17-6-7-27-19(17)23-12-24-20/h1-9,12,21H,10-11H2/t21-/m1/s1.
What are the key properties of 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine?
4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 410.50 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 7889410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).