7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one

C21H11FN2O3S — CID 1226516

IUPAC7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
SMILESO=c1ccc2ccc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)cc2o1
InChIInChI=1S/C21H11FN2O3S/c22-14-5-1-12(2-6-14)16-10-28-21-19(16)20(23-11-24-21)26-15-7-3-13-4-8-18(25)27-17(13)9-15/h1-11H
InChIKeyFEHCJJHQIHEEPV-UHFFFAOYSA-N
MW390.40 g/mol
LogP5.40
Rot. Bonds3

About 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one

7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one (PubChem CID 1226516) has the molecular formula C21H11FN2O3S and a molecular weight of 390.40 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one.

Molecular Properties

Compound Name7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
PubChem CID1226516
Molecular FormulaC21H11FN2O3S
Molecular Weight390.40 g/mol
Exact Mass390.05
IUPAC Name7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
SMILESO=c1ccc2ccc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)cc2o1
InChIInChI=1S/C21H11FN2O3S/c22-14-5-1-12(2-6-14)16-10-28-21-19(16)20(23-11-24-21)26-15-7-3-13-4-8-18(25)27-17(13)9-15/h1-11H
InChIKeyFEHCJJHQIHEEPV-UHFFFAOYSA-N
XLogP5.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The IUPAC name of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one (CID 1226516) is 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one.
What is the SMILES notation for 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The canonical SMILES for 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one is O=c1ccc2ccc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)cc2o1.
What is the InChIKey of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The InChIKey is FEHCJJHQIHEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FN2O3S/c22-14-5-1-12(2-6-14)16-10-28-21-19(16)20(23-11-24-21)26-15-7-3-13-4-8-18(25)27-17(13)9-15/h1-11H.
What are the key properties of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one has a molecular weight of 390.40 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one is sourced from PubChem (CID 1226516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).