1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one

C26H25FN2O3S — CID 59145660

IUPAC1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one
SMILESCCCC(=O)Cc1ccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C26H25FN2O3S/c1-2-4-21(30)15-18-5-11-22(12-6-18)31-13-3-14-32-25-24-23(16-33-26(24)29-17-28-25)19-7-9-20(27)10-8-19/h5-12,16-17H,2-4,13-15H2,1H3
InChIKeyFLWNNTXDYXXAND-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.26
Rot. Bonds11

About 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one

1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one (PubChem CID 59145660) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one.

Molecular Properties

Compound Name1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one
PubChem CID59145660
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one
SMILESCCCC(=O)Cc1ccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)cc1
InChIInChI=1S/C26H25FN2O3S/c1-2-4-21(30)15-18-5-11-22(12-6-18)31-13-3-14-32-25-24-23(16-33-26(24)29-17-28-25)19-7-9-20(27)10-8-19/h5-12,16-17H,2-4,13-15H2,1H3
InChIKeyFLWNNTXDYXXAND-UHFFFAOYSA-N
XLogP6.26
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one?
The IUPAC name of 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one (CID 59145660) is 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one.
What is the SMILES notation for 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one?
The canonical SMILES for 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one is CCCC(=O)Cc1ccc(OCCCOc2ncnc3scc(-c4ccc(F)cc4)c23)cc1.
What is the InChIKey of 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one?
The InChIKey is FLWNNTXDYXXAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-2-4-21(30)15-18-5-11-22(12-6-18)31-13-3-14-32-25-24-23(16-33-26(24)29-17-28-25)19-7-9-20(27)10-8-19/h5-12,16-17H,2-4,13-15H2,1H3.
What are the key properties of 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one?
1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one has a molecular weight of 464.56 g/mol, XLogP of 6.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropoxy]phenyl]pentan-2-one is sourced from PubChem (CID 59145660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).