1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione

C130H104F2O16S7 — CID 158731226

About 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione

1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione (PubChem CID 158731226) has the molecular formula C130H104F2O16S7 and a molecular weight of 2184.71 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione
• PubChem CID: 158731226
• Molecular Formula: C130H104F2O16S7
• Molecular Weight: 2184.71 g/mol
• Exact Mass: 2182.53
• IUPAC Name: 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione
• SMILES: COc1cccc(C(=O)CCC(=O)c2ccc3sccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.Cc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccccc1.O=C(CCC(=O)c1ccccc1F)c1ccc2sccc2c1
• InChI: InChI=1S/2C19H16O3S.2C19H16O2S.2C18H13FO2S.C18H14O2S/c1-22-16-4-2-3-13(12-16)17(20)6-7-18(21)14-5-8-19-15(11-14)9-10-23-19;1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19;2*1-13-2-4-14(5-3-13)17(20)7-8-18(21)15-6-9-19-16(12-15)10-11-22-19;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;19-16(13-4-2-1-3-5-13)7-8-17(20)14-6-9-18-15(12-14)10-11-21-18/h2-5,8-12H,6-7H2,1H3;2-6,9-12H,7-8H2,1H3;2*2-6,9-12H,7-8H2,1H3;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-6,9-12H,7-8H2
• InChIKey: ILCVUHFBZSXYEP-UHFFFAOYSA-N
• XLogP: 34.14
• TPSA: 257.44 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.71
LogP ≤ 5	34.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione?

The IUPAC name of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione (CID 158731226) is 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione.

What is the SMILES notation for 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione?

The canonical SMILES for 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione is COc1cccc(C(=O)CCC(=O)c2ccc3sccc3c2)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.Cc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3sccc3c2)cc1.O=C(CCC(=O)c1ccc2sccc2c1)c1cccc(F)c1.O=C(CCC(=O)c1ccc2sccc2c1)c1ccccc1.O=C(CCC(=O)c1ccccc1F)c1ccc2sccc2c1.

What is the InChIKey of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione?

The InChIKey is ILCVUHFBZSXYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O3S.2C19H16O2S.2C18H13FO2S.C18H14O2S/c1-22-16-4-2-3-13(12-16)17(20)6-7-18(21)14-5-8-19-15(11-14)9-10-23-19;1-22-18-5-3-2-4-15(18)17(21)8-7-16(20)13-6-9-19-14(12-13)10-11-23-19;2*1-13-2-4-14(5-3-13)17(20)7-8-18(21)15-6-9-19-16(12-15)10-11-22-19;19-15-3-1-2-12(11-15)16(20)5-6-17(21)13-4-7-18-14(10-13)8-9-22-18;19-15-4-2-1-3-14(15)17(21)7-6-16(20)12-5-8-18-13(11-12)9-10-22-18;19-16(13-4-2-1-3-5-13)7-8-17(20)14-6-9-18-15(12-14)10-11-21-18/h2-5,8-12H,6-7H2,1H3;2-6,9-12H,7-8H2,1H3;2*2-6,9-12H,7-8H2,1H3;1-4,7-11H,5-6H2;1-5,8-11H,6-7H2;1-6,9-12H,7-8H2.

What are the key properties of 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione?

1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione has a molecular weight of 2184.71 g/mol, XLogP of 34.14, 37 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzothiophen-5-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(3-methoxyphenyl)butane-1,4-dione;bis(1-(1-benzothiophen-5-yl)-4-(4-methylphenyl)butane-1,4-dione);1-(1-benzothiophen-5-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 158731226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).