4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine

C19H11FN2O3S — CID 8894236

IUPAC4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESFc1ccc(-c2csc3ncnc(Oc4ccc5c(c4)OCO5)c23)cc1
InChIInChI=1S/C19H11FN2O3S/c20-12-3-1-11(2-4-12)14-8-26-19-17(14)18(21-9-22-19)25-13-5-6-15-16(7-13)24-10-23-15/h1-9H,10H2
InChIKeyCYSFMDAJAQGHLB-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.02
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine

4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 8894236) has the molecular formula C19H11FN2O3S and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
PubChem CID8894236
Molecular FormulaC19H11FN2O3S
Molecular Weight366.37 g/mol
Exact Mass366.05
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESFc1ccc(-c2csc3ncnc(Oc4ccc5c(c4)OCO5)c23)cc1
InChIInChI=1S/C19H11FN2O3S/c20-12-3-1-11(2-4-12)14-8-26-19-17(14)18(21-9-22-19)25-13-5-6-15-16(7-13)24-10-23-15/h1-9H,10H2
InChIKeyCYSFMDAJAQGHLB-UHFFFAOYSA-N
XLogP5.02
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (CID 8894236) is 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is Fc1ccc(-c2csc3ncnc(Oc4ccc5c(c4)OCO5)c23)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is CYSFMDAJAQGHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O3S/c20-12-3-1-11(2-4-12)14-8-26-19-17(14)18(21-9-22-19)25-13-5-6-15-16(7-13)24-10-23-15/h1-9H,10H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 366.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 8894236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).