1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione

C16H12O3S — CID 90363765

IUPAC1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccco1)c1ccc2sccc2c1
InChIInChI=1S/C16H12O3S/c17-13(4-5-14(18)15-2-1-8-19-15)11-3-6-16-12(10-11)7-9-20-16/h1-3,6-10H,4-5H2
InChIKeySXJFHEUNJIQYSO-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.34
Rot. Bonds5

About 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione

1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione (PubChem CID 90363765) has the molecular formula C16H12O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione
PubChem CID90363765
Molecular FormulaC16H12O3S
Molecular Weight284.34 g/mol
Exact Mass284.05
IUPAC Name1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccco1)c1ccc2sccc2c1
InChIInChI=1S/C16H12O3S/c17-13(4-5-14(18)15-2-1-8-19-15)11-3-6-16-12(10-11)7-9-20-16/h1-3,6-10H,4-5H2
InChIKeySXJFHEUNJIQYSO-UHFFFAOYSA-N
XLogP4.34
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione (CID 90363765) is 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione is O=C(CCC(=O)c1ccco1)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione?
The InChIKey is SXJFHEUNJIQYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3S/c17-13(4-5-14(18)15-2-1-8-19-15)11-3-6-16-12(10-11)7-9-20-16/h1-3,6-10H,4-5H2.
What are the key properties of 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione?
1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione has a molecular weight of 284.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-4-(furan-2-yl)butane-1,4-dione is sourced from PubChem (CID 90363765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).