2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate

C74H60Cl4N14O22S7 — CID 159174046

About 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate

2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 159174046) has the molecular formula C74H60Cl4N14O22S7 and a molecular weight of 1863.65 g/mol. Its IUPAC name is 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 159174046
• Molecular Formula: C74H60Cl4N14O22S7
• Molecular Weight: 1863.65 g/mol
• Exact Mass: 1860.08
• IUPAC Name: 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)CNc1sc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1cc([N+](=O)[O-])c(Cl)s1.COC(=O)c1cc2c(s1)N=CC(=O)C2.COC(=O)c1cc2c(s1)NCC(=O)C2.COC(=O)c1cc2nc(Cl)cnc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(Cl)cnc2s1.O=C(O)c1cc2nc(Cl)cnc2s1
• InChI: InChI=1S/C25H20ClN5O2S.C10H12N2O6S.C9H9NO3S.C9H7NO3S.C8H5ClN2O2S.C7H3ClN2O2S.C6H4ClNO4S/c1-14-7-8-17(29-22(32)15-5-4-6-16(9-15)25(2,3)13-27)10-18(14)31-23(33)20-11-19-24(34-20)28-12-21(26)30-19;1-3-18-8(13)5-11-9-6(12(15)16)4-7(19-9)10(14)17-2;2*1-13-9(12)7-3-5-2-6(11)4-10-8(5)14-7;1-13-8(12)5-2-4-7(14-5)10-3-6(9)11-4;8-5-2-9-6-3(10-5)1-4(13-6)7(11)12;1-12-6(9)4-2-3(8(10)11)5(7)13-4/h4-12H,1-3H3,(H,29,32)(H,31,33);4,11H,3,5H2,1-2H3;3,10H,2,4H2,1H3;3-4H,2H2,1H3;2-3H,1H3;1-2H,(H,11,12);2H,1H3
• InChIKey: KMBAIBFTUTZOJK-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 511.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1863.65
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate (CID 159174046) is 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)CNc1sc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1cc([N+](=O)[O-])c(Cl)s1.COC(=O)c1cc2c(s1)N=CC(=O)C2.COC(=O)c1cc2c(s1)NCC(=O)C2.COC(=O)c1cc2nc(Cl)cnc2s1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1NC(=O)c1cc2nc(Cl)cnc2s1.O=C(O)c1cc2nc(Cl)cnc2s1.

What is the InChIKey of 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is KMBAIBFTUTZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S.C10H12N2O6S.C9H9NO3S.C9H7NO3S.C8H5ClN2O2S.C7H3ClN2O2S.C6H4ClNO4S/c1-14-7-8-17(29-22(32)15-5-4-6-16(9-15)25(2,3)13-27)10-18(14)31-23(33)20-11-19-24(34-20)28-12-21(26)30-19;1-3-18-8(13)5-11-9-6(12(15)16)4-7(19-9)10(14)17-2;2*1-13-9(12)7-3-5-2-6(11)4-10-8(5)14-7;1-13-8(12)5-2-4-7(14-5)10-3-6(9)11-4;8-5-2-9-6-3(10-5)1-4(13-6)7(11)12;1-12-6(9)4-2-3(8(10)11)5(7)13-4/h4-12H,1-3H3,(H,29,32)(H,31,33);4,11H,3,5H2,1-2H3;3,10H,2,4H2,1H3;3-4H,2H2,1H3;2-3H,1H3;1-2H,(H,11,12);2H,1H3.

What are the key properties of 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate?

2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 1863.65 g/mol, XLogP of 16.08, 17 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;2-chlorothieno[2,3-b]pyrazine-6-carboxylic acid;methyl 5-chloro-4-nitrothiophene-2-carboxylate;methyl 2-chlorothieno[2,3-b]pyrazine-6-carboxylate;methyl 5-[(2-ethoxy-2-oxoethyl)amino]-4-nitrothiophene-2-carboxylate;methyl 5-oxo-6,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxylate;methyl 5-oxo-4H-thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 159174046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).