methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline

C77H61F6N13O12S4 — CID 158912016

About methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline

methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline (PubChem CID 158912016) has the molecular formula C77H61F6N13O12S4 and a molecular weight of 1602.67 g/mol. Its IUPAC name is methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline
• PubChem CID: 158912016
• Molecular Formula: C77H61F6N13O12S4
• Molecular Weight: 1602.67 g/mol
• Exact Mass: 1601.33
• IUPAC Name: methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline
• SMILES: COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(C)c(NC(=O)c2cc3nccnc3s2)c1.Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1.Cc1ccc(C(=O)O)cc1NC(=O)c1cc2nccnc2s1.Nc1cccc(C(F)(F)F)c1.O=C(O)c1cc2nccnc2s1
• InChI: InChI=1S/C23H16F3N3O2S.C16H13N3O3S.C15H11N3O3S.C9H11NO2.C7H6F3N.C7H4N2O2S/c1-13-5-6-15(19(30)10-14-3-2-4-16(9-14)23(24,25)26)11-17(13)29-21(31)20-12-18-22(32-20)28-8-7-27-18;1-9-3-4-10(16(21)22-2)7-11(9)19-14(20)13-8-12-15(23-13)18-6-5-17-12;1-8-2-3-9(15(20)21)6-10(8)18-13(19)12-7-11-14(22-12)17-5-4-16-11;1-6-3-4-7(5-8(6)10)9(11)12-2;8-7(9,10)5-2-1-3-6(11)4-5;10-7(11)5-3-4-6(12-5)9-2-1-8-4/h2-9,11-12H,10H2,1H3,(H,29,31);3-8H,1-2H3,(H,19,20);2-7H,1H3,(H,18,19)(H,20,21);3-5H,10H2,1-2H3;1-4H,11H2;1-3H,(H,10,11)
• InChIKey: JGTODFVLWIYVII-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 386.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.67
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline?

The IUPAC name of methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline (CID 158912016) is methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline.

What is the SMILES notation for methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline?

The canonical SMILES for methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline is COC(=O)c1ccc(C)c(N)c1.COC(=O)c1ccc(C)c(NC(=O)c2cc3nccnc3s2)c1.Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cc2nccnc2s1.Cc1ccc(C(=O)O)cc1NC(=O)c1cc2nccnc2s1.Nc1cccc(C(F)(F)F)c1.O=C(O)c1cc2nccnc2s1.

What is the InChIKey of methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline?

The InChIKey is JGTODFVLWIYVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O2S.C16H13N3O3S.C15H11N3O3S.C9H11NO2.C7H6F3N.C7H4N2O2S/c1-13-5-6-15(19(30)10-14-3-2-4-16(9-14)23(24,25)26)11-17(13)29-21(31)20-12-18-22(32-20)28-8-7-27-18;1-9-3-4-10(16(21)22-2)7-11(9)19-14(20)13-8-12-15(23-13)18-6-5-17-12;1-8-2-3-9(15(20)21)6-10(8)18-13(19)12-7-11-14(22-12)17-5-4-16-11;1-6-3-4-7(5-8(6)10)9(11)12-2;8-7(9,10)5-2-1-3-6(11)4-5;10-7(11)5-3-4-6(12-5)9-2-1-8-4/h2-9,11-12H,10H2,1H3,(H,29,31);3-8H,1-2H3,(H,19,20);2-7H,1H3,(H,18,19)(H,20,21);3-5H,10H2,1-2H3;1-4H,11H2;1-3H,(H,10,11).

What are the key properties of methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline?

methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline has a molecular weight of 1602.67 g/mol, XLogP of 16.73, 13 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-amino-4-methylbenzoate;methyl 4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoate;4-methyl-3-(thieno[2,3-b]pyrazine-6-carbonylamino)benzoic acid;N-[2-methyl-5-[2-[3-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;thieno[2,3-b]pyrazine-6-carboxylic acid;3-(trifluoromethyl)aniline is sourced from PubChem (CID 158912016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).