1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one

C21H17BrFNO2S — CID 58337877

IUPAC1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one
SMILESCC(=O)c1c(-c2cccc(Br)n2)csc1CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C21H17BrFNO2S/c1-13(25)21-17(18-3-2-4-20(22)24-18)12-27-19(21)11-16(26)10-7-14-5-8-15(23)9-6-14/h2-6,8-9,12H,7,10-11H2,1H3
InChIKeyOMFLIFJEKNSNRN-UHFFFAOYSA-N
MW446.34 g/mol
LogP5.66
Rot. Bonds7

About 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one

1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one (PubChem CID 58337877) has the molecular formula C21H17BrFNO2S and a molecular weight of 446.34 g/mol. Its IUPAC name is 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one
PubChem CID58337877
Molecular FormulaC21H17BrFNO2S
Molecular Weight446.34 g/mol
Exact Mass445.01
IUPAC Name1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one
SMILESCC(=O)c1c(-c2cccc(Br)n2)csc1CC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C21H17BrFNO2S/c1-13(25)21-17(18-3-2-4-20(22)24-18)12-27-19(21)11-16(26)10-7-14-5-8-15(23)9-6-14/h2-6,8-9,12H,7,10-11H2,1H3
InChIKeyOMFLIFJEKNSNRN-UHFFFAOYSA-N
XLogP5.66
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.34
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one?
The IUPAC name of 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one (CID 58337877) is 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one.
What is the SMILES notation for 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one?
The canonical SMILES for 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one is CC(=O)c1c(-c2cccc(Br)n2)csc1CC(=O)CCc1ccc(F)cc1.
What is the InChIKey of 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one?
The InChIKey is OMFLIFJEKNSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO2S/c1-13(25)21-17(18-3-2-4-20(22)24-18)12-27-19(21)11-16(26)10-7-14-5-8-15(23)9-6-14/h2-6,8-9,12H,7,10-11H2,1H3.
What are the key properties of 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one?
1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one has a molecular weight of 446.34 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-4-(6-bromo-2-pyridinyl)thiophen-2-yl]-4-(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 58337877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).