sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide

C55H52Cl4N11NaO13S5 — CID 159205557

About sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide

sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide (PubChem CID 159205557) has the molecular formula C55H52Cl4N11NaO13S5 and a molecular weight of 1400.22 g/mol. Its IUPAC name is sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide.

Molecular Properties

• Compound Name: sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide
• PubChem CID: 159205557
• Molecular Formula: C55H52Cl4N11NaO13S5
• Molecular Weight: 1400.22 g/mol
• Exact Mass: 1397.10
• IUPAC Name: sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide
• SMILES: CCO.CCOc1cnc2sc(C(=O)Cl)cc2n1.CCOc1cnc2sc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc2n1.CCOc1cnc2sc(C(=O)O)cc2n1.COC(=O)c1cc2nc(Cl)cnc2s1.O=S(Cl)Cl.[Na+].[OH-]
• InChI: InChI=1S/C27H25N5O3S.C9H7ClN2O2S.C9H8N2O3S.C8H5ClN2O2S.C2H6O.Cl2OS.Na.H2O/c1-5-35-23-14-29-26-21(31-23)13-22(36-26)25(34)32-20-12-19(10-9-16(20)2)30-24(33)17-7-6-8-18(11-17)27(3,4)15-28;1-2-14-7-4-11-9-5(12-7)3-6(15-9)8(10)13;1-2-14-7-4-10-8-5(11-7)3-6(15-8)9(12)13;1-13-8(12)5-2-4-7(14-5)10-3-6(9)11-4;1-2-3;1-4(2)3;;/h6-14H,5H2,1-4H3,(H,30,33)(H,32,34);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,12,13);2-3H,1H3;3H,2H2,1H3;;;1H2/q;;;;;;+1;/p-1
• InChIKey: KBGBCQIISGEQGZ-UHFFFAOYSA-M
• XLogP: 9.96
• TPSA: 360.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.22
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide?

The IUPAC name of sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide (CID 159205557) is sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide.

What is the SMILES notation for sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide?

The canonical SMILES for sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide is CCO.CCOc1cnc2sc(C(=O)Cl)cc2n1.CCOc1cnc2sc(C(=O)Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)cc2n1.CCOc1cnc2sc(C(=O)O)cc2n1.COC(=O)c1cc2nc(Cl)cnc2s1.O=S(Cl)Cl.[Na+].[OH-].

What is the InChIKey of sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide?

The InChIKey is KBGBCQIISGEQGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25N5O3S.C9H7ClN2O2S.C9H8N2O3S.C8H5ClN2O2S.C2H6O.Cl2OS.Na.H2O/c1-5-35-23-14-29-26-21(31-23)13-22(36-26)25(34)32-20-12-19(10-9-16(20)2)30-24(33)17-7-6-8-18(11-17)27(3,4)15-28;1-2-14-7-4-11-9-5(12-7)3-6(15-9)8(10)13;1-2-14-7-4-10-8-5(11-7)3-6(15-8)9(12)13;1-13-8(12)5-2-4-7(14-5)10-3-6(9)11-4;1-2-3;1-4(2)3;;/h6-14H,5H2,1-4H3,(H,30,33)(H,32,34);3-4H,2H2,1H3;3-4H,2H2,1H3,(H,12,13);2-3H,1H3;3H,2H2,1H3;;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide?

sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide has a molecular weight of 1400.22 g/mol, XLogP of 9.96, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-ethoxythieno[2,3-b]pyrazine-6-carboxamide;ethanol;2-ethoxythieno[2,3-b]pyrazine-6-carbonyl chloride;2-ethoxythieno[2,3-b]pyrazine-6-carboxylic acid;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;thionyl dichloride;hydroxide is sourced from PubChem (CID 159205557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).