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

C19H16O3S — CID 90355295

IUPAC1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C19H16O3S/c1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19/h2-6,9-12H,7-8H2,1H3
InChIKeyIDGQJURBVRWMTL-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.76
Rot. Bonds6

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

1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 90355295) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID90355295
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C19H16O3S/c1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19/h2-6,9-12H,7-8H2,1H3
InChIKeyIDGQJURBVRWMTL-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.76
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-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione (CID 90355295) is 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is IDGQJURBVRWMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 324.40 g/mol, XLogP of 4.76, 6 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-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 90355295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).