N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate

C80H80N12O12S2 — CID 160749586

About N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate

N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate (PubChem CID 160749586) has the molecular formula C80H80N12O12S2 and a molecular weight of 1465.73 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate.

Molecular Properties

• Compound Name: N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate
• PubChem CID: 160749586
• Molecular Formula: C80H80N12O12S2
• Molecular Weight: 1465.73 g/mol
• Exact Mass: 1464.55
• IUPAC Name: N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate
• SMILES: C.C.COC(=O)c1cccc(C2(C#N)CCOCC2)c1.COC(=O)c1cccc(CC#N)c1.Cc1ccc(N)cc1NC(=O)c1cc2nccnc2s1.Cc1ccc(NC(=O)c2cccc(C3(C#N)CCOCC3)c2)cc1NC(=O)c1cc2nccnc2s1.N#CC1(c2cccc(C(=O)O)c2)CCOCC1
• InChI: InChI=1S/C27H23N5O3S.C14H12N4OS.C14H15NO3.C13H13NO3.C10H9NO2.2CH4/c1-17-5-6-20(14-21(17)32-25(34)23-15-22-26(36-23)30-10-9-29-22)31-24(33)18-3-2-4-19(13-18)27(16-28)7-11-35-12-8-27;1-8-2-3-9(15)6-10(8)18-13(19)12-7-11-14(20-12)17-5-4-16-11;1-17-13(16)11-3-2-4-12(9-11)14(10-15)5-7-18-8-6-14;14-9-13(4-6-17-7-5-13)11-3-1-2-10(8-11)12(15)16;1-13-10(12)9-4-2-3-8(7-9)5-6-11;;/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,31,33)(H,32,34);2-7H,15H2,1H3,(H,18,19);2-4,9H,5-8H2,1H3;1-3,8H,4-7H2,(H,15,16);2-4,7H,5H2,1H3;2*1H4
• InChIKey: RWQIEFMDZPJEBP-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 377.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.73
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	5
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-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate?

The IUPAC name of N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate (CID 160749586) is N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate.

What is the SMILES notation for N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate?

The canonical SMILES for N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate is C.C.COC(=O)c1cccc(C2(C#N)CCOCC2)c1.COC(=O)c1cccc(CC#N)c1.Cc1ccc(N)cc1NC(=O)c1cc2nccnc2s1.Cc1ccc(NC(=O)c2cccc(C3(C#N)CCOCC3)c2)cc1NC(=O)c1cc2nccnc2s1.N#CC1(c2cccc(C(=O)O)c2)CCOCC1.

What is the InChIKey of N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate?

The InChIKey is RWQIEFMDZPJEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S.C14H12N4OS.C14H15NO3.C13H13NO3.C10H9NO2.2CH4/c1-17-5-6-20(14-21(17)32-25(34)23-15-22-26(36-23)30-10-9-29-22)31-24(33)18-3-2-4-19(13-18)27(16-28)7-11-35-12-8-27;1-8-2-3-9(15)6-10(8)18-13(19)12-7-11-14(20-12)17-5-4-16-11;1-17-13(16)11-3-2-4-12(9-11)14(10-15)5-7-18-8-6-14;14-9-13(4-6-17-7-5-13)11-3-1-2-10(8-11)12(15)16;1-13-10(12)9-4-2-3-8(7-9)5-6-11;;/h2-6,9-10,13-15H,7-8,11-12H2,1H3,(H,31,33)(H,32,34);2-7H,15H2,1H3,(H,18,19);2-4,9H,5-8H2,1H3;1-3,8H,4-7H2,(H,15,16);2-4,7H,5H2,1H3;2*1H4.

What are the key properties of N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate?

N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate has a molecular weight of 1465.73 g/mol, XLogP of 14.72, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;3-(4-cyanooxan-4-yl)benzoic acid;N-[5-[[3-(4-cyanooxan-4-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;methane;methyl 3-(cyanomethyl)benzoate;methyl 3-(4-cyanooxan-4-yl)benzoate is sourced from PubChem (CID 160749586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).