2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid

C83H64ClN23O13S5 — CID 157098722

About 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid

2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 157098722) has the molecular formula C83H64ClN23O13S5 and a molecular weight of 1787.36 g/mol. Its IUPAC name is 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid
• PubChem CID: 157098722
• Molecular Formula: C83H64ClN23O13S5
• Molecular Weight: 1787.36 g/mol
• Exact Mass: 1785.33
• IUPAC Name: 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid
• SMILES: CC(C)(C#N)c1cccc(C(=O)O)c1.Cc1ccc(N)cc1NC(C#N)c1cc2nccnc2s1.Cc1ccc([N+](=O)[O-])cc1/N=C(\C#N)c1cc2nccnc2s1.Cc1ccc([N+](=O)[O-])cc1/N=C(\Cl)c1cc2nccnc2s1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2nccnc2s1.O=C(O)c1cc2nccnc2s1
• InChI: InChI=1S/C15H9N5O2S.C15H13N5S.C14H9ClN4O2S.C14H10N4O3S.C11H11NO2.C7H4N2O2S.C7H8N2O2/c1-9-2-3-10(20(21)22)6-11(9)19-13(8-16)14-7-12-15(23-14)18-5-4-17-12;1-9-2-3-10(17)6-11(9)20-13(8-16)14-7-12-15(21-14)19-5-4-18-12;1-8-2-3-9(19(20)21)6-10(8)18-13(15)12-7-11-14(22-12)17-5-4-16-11;1-8-2-3-9(18(20)21)6-10(8)17-13(19)12-7-11-14(22-12)16-5-4-15-11;1-11(2,7-12)9-5-3-4-8(6-9)10(13)14;10-7(11)5-3-4-6(12-5)9-2-1-8-4;1-5-2-3-6(9(10)11)4-7(5)8/h2-7H,1H3;2-7,13,20H,17H2,1H3;2-7H,1H3;2-7H,1H3,(H,17,19);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11);2-4H,8H2,1H3/b19-13+;;18-13-
• InChIKey: AFMYIOOTUQLKKB-JORXJGJZSA-N
• XLogP: 19.26
• TPSA: 565.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.36
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid?

The IUPAC name of 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid (CID 157098722) is 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid.

What is the SMILES notation for 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid?

The canonical SMILES for 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid is CC(C)(C#N)c1cccc(C(=O)O)c1.Cc1ccc(N)cc1NC(C#N)c1cc2nccnc2s1.Cc1ccc([N+](=O)[O-])cc1/N=C(\C#N)c1cc2nccnc2s1.Cc1ccc([N+](=O)[O-])cc1/N=C(\Cl)c1cc2nccnc2s1.Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc2nccnc2s1.O=C(O)c1cc2nccnc2s1.

What is the InChIKey of 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid?

The InChIKey is AFMYIOOTUQLKKB-JORXJGJZSA-N. The full InChI is InChI=1S/C15H9N5O2S.C15H13N5S.C14H9ClN4O2S.C14H10N4O3S.C11H11NO2.C7H4N2O2S.C7H8N2O2/c1-9-2-3-10(20(21)22)6-11(9)19-13(8-16)14-7-12-15(23-14)18-5-4-17-12;1-9-2-3-10(17)6-11(9)20-13(8-16)14-7-12-15(21-14)19-5-4-18-12;1-8-2-3-9(19(20)21)6-10(8)18-13(15)12-7-11-14(22-12)17-5-4-16-11;1-8-2-3-9(18(20)21)6-10(8)17-13(19)12-7-11-14(22-12)16-5-4-15-11;1-11(2,7-12)9-5-3-4-8(6-9)10(13)14;10-7(11)5-3-4-6(12-5)9-2-1-8-4;1-5-2-3-6(9(10)11)4-7(5)8/h2-7H,1H3;2-7,13,20H,17H2,1H3;2-7H,1H3;2-7H,1H3,(H,17,19);3-6H,1-2H3,(H,13,14);1-3H,(H,10,11);2-4H,8H2,1H3/b19-13+;;18-13-;;;;.

What are the key properties of 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid?

2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 1787.36 g/mol, XLogP of 19.26, 16 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-2-methylanilino)-2-thieno[2,3-b]pyrazin-6-ylacetonitrile;3-(2-cyanopropan-2-yl)benzoic acid;2-methyl-5-nitroaniline;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl chloride;N-(2-methyl-5-nitrophenyl)thieno[2,3-b]pyrazine-6-carboximidoyl cyanide;thieno[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 157098722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).