magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride

C56H55ClF2MgN2O8S2 — CID 160784138

About magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride

magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride (PubChem CID 160784138) has the molecular formula C56H55ClF2MgN2O8S2 and a molecular weight of 1045.95 g/mol. Its IUPAC name is magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride.

Molecular Properties

• Compound Name: magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride
• PubChem CID: 160784138
• Molecular Formula: C56H55ClF2MgN2O8S2
• Molecular Weight: 1045.95 g/mol
• Exact Mass: 1044.29
• IUPAC Name: magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride
• SMILES: CCc1ccc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(F)cccc12.CCc1ccc(C(C)(O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(F)cccc12.[CH3-].[Cl-].[Mg+2]
• InChI: InChI=1S/C28H28FNO4S.C27H24FNO4S.CH3.ClH.Mg/c1-5-17-10-12-25(30-26(17)20-16-35-27-19(20)7-6-8-21(27)29)28(2,32)14-13-22(31)18-9-11-23(33-3)24(15-18)34-4;1-4-16-8-10-21(29-26(16)19-15-34-27-18(19)6-5-7-20(27)28)23(31)12-11-22(30)17-9-13-24(32-2)25(14-17)33-3;;;/h6-12,15-16,32H,5,13-14H2,1-4H3;5-10,13-15H,4,11-12H2,1-3H3;1H3;1H;/q;;-1;;+2/p-1
• InChIKey: LTZHJSYXBZGBKI-UHFFFAOYSA-M
• XLogP: 10.15
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.95
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride?

The IUPAC name of magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride (CID 160784138) is magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride.

What is the SMILES notation for magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride?

The canonical SMILES for magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride is CCc1ccc(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(F)cccc12.CCc1ccc(C(C)(O)CCC(=O)c2ccc(OC)c(OC)c2)nc1-c1csc2c(F)cccc12.[CH3-].[Cl-].[Mg+2].

What is the InChIKey of magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride?

The InChIKey is LTZHJSYXBZGBKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28FNO4S.C27H24FNO4S.CH3.ClH.Mg/c1-5-17-10-12-25(30-26(17)20-16-35-27-19(20)7-6-8-21(27)29)28(2,32)14-13-22(31)18-9-11-23(33-3)24(15-18)34-4;1-4-16-8-10-21(29-26(16)19-15-34-27-18(19)6-5-7-20(27)28)23(31)12-11-22(30)17-9-13-24(32-2)25(14-17)33-3;;;/h6-12,15-16,32H,5,13-14H2,1-4H3;5-10,13-15H,4,11-12H2,1-3H3;1H3;1H;/q;;-1;;+2/p-1.

What are the key properties of magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride?

magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride has a molecular weight of 1045.95 g/mol, XLogP of 10.15, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dimethoxyphenyl)-4-[5-ethyl-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-4-hydroxypentan-1-one;chloride is sourced from PubChem (CID 160784138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).