5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole

C22H12FN3OS3 — CID 4987878

IUPAC5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole
SMILESCc1nc2c(cc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)c3ccsc32)s1
InChIInChI=1S/C22H12FN3OS3/c1-11-26-19-17(30-11)8-16(14-6-7-28-20(14)19)27-21-18-15(9-29-22(18)25-10-24-21)12-2-4-13(23)5-3-12/h2-10H,1H3
InChIKeyQYXKLEHQRGJACU-UHFFFAOYSA-N
MW449.56 g/mol
LogP7.42
Rot. Bonds3

About 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole

5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole (PubChem CID 4987878) has the molecular formula C22H12FN3OS3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole
PubChem CID4987878
Molecular FormulaC22H12FN3OS3
Molecular Weight449.56 g/mol
Exact Mass449.01
IUPAC Name5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole
SMILESCc1nc2c(cc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)c3ccsc32)s1
InChIInChI=1S/C22H12FN3OS3/c1-11-26-19-17(30-11)8-16(14-6-7-28-20(14)19)27-21-18-15(9-29-22(18)25-10-24-21)12-2-4-13(23)5-3-12/h2-10H,1H3
InChIKeyQYXKLEHQRGJACU-UHFFFAOYSA-N
XLogP7.42
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole?
The IUPAC name of 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole (CID 4987878) is 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole.
What is the SMILES notation for 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole?
The canonical SMILES for 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole is Cc1nc2c(cc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)c3ccsc32)s1.
What is the InChIKey of 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole?
The InChIKey is QYXKLEHQRGJACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12FN3OS3/c1-11-26-19-17(30-11)8-16(14-6-7-28-20(14)19)27-21-18-15(9-29-22(18)25-10-24-21)12-2-4-13(23)5-3-12/h2-10H,1H3.
What are the key properties of 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole?
5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole has a molecular weight of 449.56 g/mol, XLogP of 7.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-2-methylthieno[2,3-e][1,3]benzothiazole is sourced from PubChem (CID 4987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).