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

C22H13FN2O3S — CID 3837763

IUPAC7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)ccc12
InChIInChI=1S/C22H13FN2O3S/c1-12-8-19(26)28-18-9-15(6-7-16(12)18)27-21-20-17(10-29-22(20)25-11-24-21)13-2-4-14(23)5-3-13/h2-11H,1H3
InChIKeyDCOBTVAGIQKLCL-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.70
Rot. Bonds3

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

7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one (PubChem CID 3837763) has the molecular formula C22H13FN2O3S and a molecular weight of 404.42 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
PubChem CID3837763
Molecular FormulaC22H13FN2O3S
Molecular Weight404.42 g/mol
Exact Mass404.06
IUPAC Name7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)ccc12
InChIInChI=1S/C22H13FN2O3S/c1-12-8-19(26)28-18-9-15(6-7-16(12)18)27-21-20-17(10-29-22(20)25-11-24-21)13-2-4-14(23)5-3-13/h2-11H,1H3
InChIKeyDCOBTVAGIQKLCL-UHFFFAOYSA-N
XLogP5.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.70
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]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one (CID 3837763) is 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(Oc3ncnc4scc(-c5ccc(F)cc5)c34)ccc12.
What is the InChIKey of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
The InChIKey is DCOBTVAGIQKLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O3S/c1-12-8-19(26)28-18-9-15(6-7-16(12)18)27-21-20-17(10-29-22(20)25-11-24-21)13-2-4-14(23)5-3-13/h2-11H,1H3.
What are the key properties of 7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
7-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one has a molecular weight of 404.42 g/mol, XLogP of 5.70, 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]oxy-4-methylchromen-2-one is sourced from PubChem (CID 3837763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).