N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride

C₆₉H₆₆ClF₆N₁₅O₉S₃ — CID 160511390

About N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride

N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride (PubChem CID 160511390) has the molecular formula C₆₉H₆₆ClF₆N₁₅O₉S₃ and a molecular weight of 1495.02 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
• PubChem CID: 160511390
• Molecular Formula: C₆₉H₆₆ClF₆N₁₅O₉S₃
• Molecular Weight: 1495.02 g/mol
• Exact Mass: 1493.39
• IUPAC Name: N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
• SMILES: CCNc1c(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)sc2nccnc12.CCOC(=O)c1sc2nccnc2c1N(CC)C(=O)C(F)(F)F.CCOC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cl
• InChI: InChI=1S/C27H26N6O2S.C18H19N3O.C13H12F3N3O3S.C11H8F3N3O3S.ClH/c1-5-29-21-22-26(31-12-11-30-22)36-23(21)25(35)33-20-14-19(10-9-16(20)2)32-24(34)17-7-6-8-18(13-17)27(3,4)15-28;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;1-3-19(12(21)13(14,15)16)8-7-10(18-6-5-17-7)23-9(8)11(20)22-4-2;1-2-20-9(18)7-5(17-10(19)11(12,13)14)6-8(21-7)16-4-3-15-6;/h6-14,29H,5H2,1-4H3,(H,32,34)(H,33,35);4-10H,20H2,1-3H3,(H,21,22);5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H,17,19);1H
• InChIKey: RONQSFCFLPUNII-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 352.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.02
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride?

The IUPAC name of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride (CID 160511390) is N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride.

What is the SMILES notation for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride?

The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride is CCNc1c(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)sc2nccnc12.CCOC(=O)c1sc2nccnc2c1N(CC)C(=O)C(F)(F)F.CCOC(=O)c1sc2nccnc2c1NC(=O)C(F)(F)F.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cl.

What is the InChIKey of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride?

The InChIKey is RONQSFCFLPUNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S.C18H19N3O.C13H12F3N3O3S.C11H8F3N3O3S.ClH/c1-5-29-21-22-26(31-12-11-30-22)36-23(21)25(35)33-20-14-19(10-9-16(20)2)32-24(34)17-7-6-8-18(13-17)27(3,4)15-28;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;1-3-19(12(21)13(14,15)16)8-7-10(18-6-5-17-7)23-9(8)11(20)22-4-2;1-2-20-9(18)7-5(17-10(19)11(12,13)14)6-8(21-7)16-4-3-15-6;/h6-14,29H,5H2,1-4H3,(H,32,34)(H,33,35);4-10H,20H2,1-3H3,(H,21,22);5-6H,3-4H2,1-2H3;3-4H,2H2,1H3,(H,17,19);1H.

What are the key properties of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride?

N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride has a molecular weight of 1495.02 g/mol, XLogP of 14.94, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-7-(ethylamino)thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-[ethyl-(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-[(2,2,2-trifluoroacetyl)amino]thieno[2,3-b]pyrazine-6-carboxylate;hydrochloride is sourced from PubChem (CID 160511390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160511390 — identifiers, structure, computed properties (public domain)

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