1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione

C58H54F2N2O8S2 — CID 159528209

About 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 159528209) has the molecular formula C58H54F2N2O8S2 and a molecular weight of 1009.21 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 159528209
• Molecular Formula: C58H54F2N2O8S2
• Molecular Weight: 1009.21 g/mol
• Exact Mass: 1008.33
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione
• SMILES: COc1ccc(C(=O)CCC(=O)c2cc(C=C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cc(CC(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC
• InChI: InChI=1S/C29H28FNO4S.C29H26FNO4S/c2*1-17(2)12-18-13-23(21-16-36-29-20(21)6-5-7-22(29)30)31-24(14-18)26(33)10-9-25(32)19-8-11-27(34-3)28(15-19)35-4/h5-8,11,13-17H,9-10,12H2,1-4H3;5-8,11-16H,9-10H2,1-4H3
• InChIKey: MCQNPWRCUADGBL-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 130.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.21
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione (CID 159528209) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2cc(C=C(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.COc1ccc(C(=O)CCC(=O)c2cc(CC(C)C)cc(-c3csc4c(F)cccc34)n2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is MCQNPWRCUADGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO4S.C29H26FNO4S/c2*1-17(2)12-18-13-23(21-16-36-29-20(21)6-5-7-22(29)30)31-24(14-18)26(33)10-9-25(32)19-8-11-27(34-3)28(15-19)35-4/h5-8,11,13-17H,9-10,12H2,1-4H3;5-8,11-16H,9-10H2,1-4H3.

What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione?

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 1009.21 g/mol, XLogP of 14.55, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylprop-1-enyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-(2-methylpropyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 159528209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).