1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one

C24H22FN3O2S — CID 59145649

IUPAC1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C24H22FN3O2S/c1-2-22(29)17-11-19(13-26-12-17)30-10-4-3-5-21-23-20(14-31-24(23)28-15-27-21)16-6-8-18(25)9-7-16/h6-9,11-15H,2-5,10H2,1H3
InChIKeySSEXWRWJBFWZTE-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.89
Rot. Bonds9

About 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one

1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one (PubChem CID 59145649) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one
PubChem CID59145649
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C24H22FN3O2S/c1-2-22(29)17-11-19(13-26-12-17)30-10-4-3-5-21-23-20(14-31-24(23)28-15-27-21)16-6-8-18(25)9-7-16/h6-9,11-15H,2-5,10H2,1H3
InChIKeySSEXWRWJBFWZTE-UHFFFAOYSA-N
XLogP5.89
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.89
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-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one (CID 59145649) is 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one is CCC(=O)c1cncc(OCCCCc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one?
The InChIKey is SSEXWRWJBFWZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-2-22(29)17-11-19(13-26-12-17)30-10-4-3-5-21-23-20(14-31-24(23)28-15-27-21)16-6-8-18(25)9-7-16/h6-9,11-15H,2-5,10H2,1H3.
What are the key properties of 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one?
1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one has a molecular weight of 435.52 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]butoxy]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 59145649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).