1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one

C21H20FNO2S — CID 158070053

IUPAC1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one
SMILESCCCC(=O)c1cc(-c2ccc(F)c3ccsc23)cc(C(=O)CCC)n1
InChIInChI=1S/C21H20FNO2S/c1-3-5-19(24)17-11-13(12-18(23-17)20(25)6-4-2)14-7-8-16(22)15-9-10-26-21(14)15/h7-12H,3-6H2,1-2H3
InChIKeyDNRHWOXMUBPCGS-UHFFFAOYSA-N
MW369.46 g/mol
LogP6.07
Rot. Bonds7

About 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one

1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one (PubChem CID 158070053) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one
PubChem CID158070053
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one
SMILESCCCC(=O)c1cc(-c2ccc(F)c3ccsc23)cc(C(=O)CCC)n1
InChIInChI=1S/C21H20FNO2S/c1-3-5-19(24)17-11-13(12-18(23-17)20(25)6-4-2)14-7-8-16(22)15-9-10-26-21(14)15/h7-12H,3-6H2,1-2H3
InChIKeyDNRHWOXMUBPCGS-UHFFFAOYSA-N
XLogP6.07
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one?
The IUPAC name of 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one (CID 158070053) is 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one.
What is the SMILES notation for 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one?
The canonical SMILES for 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one is CCCC(=O)c1cc(-c2ccc(F)c3ccsc23)cc(C(=O)CCC)n1.
What is the InChIKey of 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one?
The InChIKey is DNRHWOXMUBPCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-3-5-19(24)17-11-13(12-18(23-17)20(25)6-4-2)14-7-8-16(22)15-9-10-26-21(14)15/h7-12H,3-6H2,1-2H3.
What are the key properties of 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one?
1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one has a molecular weight of 369.46 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-butanoyl-4-(4-fluoro-1-benzothiophen-7-yl)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 158070053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).