5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C85H98B3Br2ClN10O11S2 — CID 158137508

About 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158137508) has the molecular formula C85H98B3Br2ClN10O11S2 and a molecular weight of 1727.61 g/mol. Its IUPAC name is 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158137508
• Molecular Formula: C85H98B3Br2ClN10O11S2
• Molecular Weight: 1727.61 g/mol
• Exact Mass: 1724.52
• IUPAC Name: 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C.C=CC(=O)Nc1cc(Br)ccc1C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1.Cc1ccc(Br)cc1N
• InChI: InChI=1S/C25H22N4O2S.C16H22BNO3.C15H12ClN3OS.C12H24B2O4.C10H10BrNO.C7H8BrN/c1-4-21(30)29-19-11-15(6-5-13(19)2)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23;1-7-14(19)18-13-10-12(9-8-11(13)2)17-20-15(3,4)16(5,6)21-17;1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-10(13)12-9-6-8(11)5-4-7(9)2;1-5-2-3-6(8)4-7(5)9/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30);7-10H,1H2,2-6H3,(H,18,19);2-5,7,17H,6H2,1H3,(H,18,20);1-8H3;3-6H,1H2,2H3,(H,12,13);2-4H,9H2,1H3/t14-;;7-;;;/m1.1.../s1
• InChIKey: FTNIFWYFUDWPPO-XHVVRUBSSA-N
• XLogP: 18.63
• TPSA: 276.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.61
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158137508) is 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)ccc1C.C=CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C.C=CC(=O)Nc1cc(Br)ccc1C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.C[C@@H]1CNc2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1.Cc1ccc(Br)cc1N.

What is the InChIKey of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FTNIFWYFUDWPPO-XHVVRUBSSA-N. The full InChI is InChI=1S/C25H22N4O2S.C16H22BNO3.C15H12ClN3OS.C12H24B2O4.C10H10BrNO.C7H8BrN/c1-4-21(30)29-19-11-15(6-5-13(19)2)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23;1-7-14(19)18-13-10-12(9-8-11(13)2)17-20-15(3,4)16(5,6)21-17;1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-3-10(13)12-9-6-8(11)5-4-7(9)2;1-5-2-3-6(8)4-7(5)9/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30);7-10H,1H2,2-6H3,(H,18,19);2-5,7,17H,6H2,1H3,(H,18,20);1-8H3;3-6H,1H2,2H3,(H,12,13);2-4H,9H2,1H3/t14-;;7-;;;/m1.1.../s1.

What are the key properties of 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1727.61 g/mol, XLogP of 18.63, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methylaniline;N-(5-bromo-2-methylphenyl)prop-2-enamide;(15R)-5-chloro-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one;N-[2-methyl-5-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]prop-2-enamide;N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158137508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).