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

C61H56Br2ClN13O7S3 — CID 162091298

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

N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride (PubChem CID 162091298) has the molecular formula C61H56Br2ClN13O7S3 and a molecular weight of 1374.66 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
• PubChem CID: 162091298
• Molecular Formula: C61H56Br2ClN13O7S3
• Molecular Weight: 1374.66 g/mol
• Exact Mass: 1371.16
• IUPAC Name: N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1sc2nccnc2c1Br.CCOC(=O)c1sc2nccnc2c1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1Br.Cl
• InChI: InChI=1S/C25H20BrN5O2S.C18H19N3O.C9H7BrN2O2S.C9H9N3O2S.ClH/c1-14-7-8-17(30-22(32)15-5-4-6-16(11-15)25(2,3)13-27)12-18(14)31-23(33)21-19(26)20-24(34-21)29-10-9-28-20;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;2*1-2-14-9(13)7-5(10)6-8(15-7)12-4-3-11-6;/h4-12H,1-3H3,(H,30,32)(H,31,33);4-10H,20H2,1-3H3,(H,21,22);3-4H,2H2,1H3;3-4H,2,10H2,1H3;1H
• InChIKey: GVRBYAFSBJZOLY-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 316.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.66
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride?

The IUPAC name of N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride (CID 162091298) is N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride.

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

The canonical SMILES for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride is CCOC(=O)c1sc2nccnc2c1Br.CCOC(=O)c1sc2nccnc2c1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1N.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1sc2nccnc2c1Br.Cl.

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

The InChIKey is GVRBYAFSBJZOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O2S.C18H19N3O.C9H7BrN2O2S.C9H9N3O2S.ClH/c1-14-7-8-17(30-22(32)15-5-4-6-16(11-15)25(2,3)13-27)12-18(14)31-23(33)21-19(26)20-24(34-21)29-10-9-28-20;1-12-7-8-15(10-16(12)20)21-17(22)13-5-4-6-14(9-13)18(2,3)11-19;2*1-2-14-9(13)7-5(10)6-8(15-7)12-4-3-11-6;/h4-12H,1-3H3,(H,30,32)(H,31,33);4-10H,20H2,1-3H3,(H,21,22);3-4H,2H2,1H3;3-4H,2,10H2,1H3;1H.

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

N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride has a molecular weight of 1374.66 g/mol, XLogP of 14.20, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-methylphenyl)-3-(2-cyanopropan-2-yl)benzamide;7-bromo-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate;ethyl 7-bromothieno[2,3-b]pyrazine-6-carboxylate;hydrochloride is sourced from PubChem (CID 162091298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).