1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione

C117H103F3N4O20S4 — CID 157132498

About 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (PubChem CID 157132498) has the molecular formula C117H103F3N4O20S4 and a molecular weight of 2070.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
• PubChem CID: 157132498
• Molecular Formula: C117H103F3N4O20S4
• Molecular Weight: 2070.38 g/mol
• Exact Mass: 2068.60
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione
• SMILES: C#Cc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(C)cccc23)c1.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCC(F)OC.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCF.COc1ccc(C(=O)CCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(F)cccc34)n2)cc1OC
• InChI: InChI=1S/C31H24FNO4S.C29H28FNO6S.C29H25NO5S.C28H26FNO5S/c1-36-29-14-11-20(17-30(29)37-2)27(34)12-13-28(35)26-16-21(19-7-4-3-5-8-19)15-25(33-26)23-18-38-31-22(23)9-6-10-24(31)32;1-17-6-5-7-19-20(16-38-29(17)19)28-25(34-2)13-9-21(31-28)23(33)11-10-22(32)18-8-12-24(26(14-18)35-3)37-15-27(30)36-4;1-4-19-14-23(22-17-36-29-18(2)6-5-7-21(22)29)30-24(15-19)26(33)10-9-25(32)20-8-11-27(35-13-12-31)28(16-20)34-3;1-17-5-4-6-19-20(16-36-28(17)19)27-25(33-2)12-8-21(30-27)23(32)10-9-22(31)18-7-11-24(35-14-13-29)26(15-18)34-3/h3-11,14-18H,12-13H2,1-2H3;5-9,12-14,16,27H,10-11,15H2,1-4H3;1,5-8,11,14-17,31H,9-10,12-13H2,2-3H3;4-8,11-12,15-16H,9-10,13-14H2,1-3H3
• InChIKey: AJFSXVOILZGXHI-UHFFFAOYSA-N
• XLogP: 26.05
• TPSA: 309.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.38
LogP ≤ 5	26.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione (CID 157132498) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-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-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is C#Cc1cc(C(=O)CCC(=O)c2ccc(OCCO)c(OC)c2)nc(-c2csc3c(C)cccc23)c1.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCC(F)OC.COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3csc4c(C)cccc34)n2)ccc1OCCF.COc1ccc(C(=O)CCC(=O)c2cc(-c3ccccc3)cc(-c3csc4c(F)cccc34)n2)cc1OC.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

The InChIKey is AJFSXVOILZGXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FNO4S.C29H28FNO6S.C29H25NO5S.C28H26FNO5S/c1-36-29-14-11-20(17-30(29)37-2)27(34)12-13-28(35)26-16-21(19-7-4-3-5-8-19)15-25(33-26)23-18-38-31-22(23)9-6-10-24(31)32;1-17-6-5-7-19-20(16-38-29(17)19)28-25(34-2)13-9-21(31-28)23(33)11-10-22(32)18-8-12-24(26(14-18)35-3)37-15-27(30)36-4;1-4-19-14-23(22-17-36-29-18(2)6-5-7-21(22)29)30-24(15-19)26(33)10-9-25(32)20-8-11-27(35-13-12-31)28(16-20)34-3;1-17-5-4-6-19-20(16-36-28(17)19)27-25(33-2)12-8-21(30-27)23(32)10-9-22(31)18-7-11-24(35-14-13-29)26(15-18)34-3/h3-11,14-18H,12-13H2,1-2H3;5-9,12-14,16,27H,10-11,15H2,1-4H3;1,5-8,11,14-17,31H,9-10,12-13H2,2-3H3;4-8,11-12,15-16H,9-10,13-14H2,1-3H3.

What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione?

1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 2070.38 g/mol, XLogP of 26.05, 42 rotatable bonds, 1 hydrogen bond donors, and 28 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-phenyl-2-pyridinyl]butane-1,4-dione;1-[4-ethynyl-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-[4-(2-fluoro-2-methoxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(7-methyl-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 157132498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).