1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid

C136H119Cl4F5N14O20S5 — CID 162085988

About 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid

1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid (PubChem CID 162085988) has the molecular formula C136H119Cl4F5N14O20S5 and a molecular weight of 2666.66 g/mol. Its IUPAC name is 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid
• PubChem CID: 162085988
• Molecular Formula: C136H119Cl4F5N14O20S5
• Molecular Weight: 2666.66 g/mol
• Exact Mass: 2662.60
• IUPAC Name: 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid
• SMILES: CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)cc1.CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.CN(CCO)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.CNCCO.O=C(O)CC(=O)Cc1ccccc1.O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(CCl)cc4)sc23)c(F)c1
• InChI: InChI=1S/C34H30ClFN2O3S.2C23H19ClFN3O3S.C23H20FN3O4S.C20H12ClFN2O3S.C10H10O3.C3H9NO/c1-38(16-14-35)22-24-7-10-26(11-8-24)33-21-30-34(42-33)32(13-15-37-30)41-31-12-9-25(19-29(31)36)18-28(40)20-27(39)17-23-5-3-2-4-6-23;2*1-27(11-9-24)14-15-2-4-16(5-3-15)22-13-19-23(32-22)21(8-10-26-19)31-20-7-6-17(28(29)30)12-18(20)25;1-26(10-11-28)14-15-2-4-16(5-3-15)22-13-19-23(32-22)21(8-9-25-19)31-20-7-6-17(27(29)30)12-18(20)24;21-11-12-1-3-13(4-2-12)19-10-16-20(28-19)18(7-8-23-16)27-17-6-5-14(24(25)26)9-15(17)22;11-9(7-10(12)13)6-8-4-2-1-3-5-8;1-4-2-3-5/h2-13,15,19,21H,14,16-18,20,22H2,1H3;2*2-8,10,12-13H,9,11,14H2,1H3;2-9,12-13,28H,10-11,14H2,1H3;1-10H,11H2;1-5H,6-7H2,(H,12,13);4-5H,2-3H2,1H3
• InChIKey: ZCYQLPMPVYOEMB-UHFFFAOYSA-N
• XLogP: 33.07
• TPSA: 437.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 48
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.66
LogP ≤ 5	33.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid?

The IUPAC name of 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid (CID 162085988) is 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid.

What is the SMILES notation for 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid?

The canonical SMILES for 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid is CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5)cc4F)c3s2)cc1.CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.CN(CCO)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.CNCCO.O=C(O)CC(=O)Cc1ccccc1.O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(CCl)cc4)sc23)c(F)c1.

What is the InChIKey of 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid?

The InChIKey is ZCYQLPMPVYOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN2O3S.2C23H19ClFN3O3S.C23H20FN3O4S.C20H12ClFN2O3S.C10H10O3.C3H9NO/c1-38(16-14-35)22-24-7-10-26(11-8-24)33-21-30-34(42-33)32(13-15-37-30)41-31-12-9-25(19-29(31)36)18-28(40)20-27(39)17-23-5-3-2-4-6-23;2*1-27(11-9-24)14-15-2-4-16(5-3-15)22-13-19-23(32-22)21(8-10-26-19)31-20-7-6-17(28(29)30)12-18(20)25;1-26(10-11-28)14-15-2-4-16(5-3-15)22-13-19-23(32-22)21(8-9-25-19)31-20-7-6-17(27(29)30)12-18(20)24;21-11-12-1-3-13(4-2-12)19-10-16-20(28-19)18(7-8-23-16)27-17-6-5-14(24(25)26)9-15(17)22;11-9(7-10(12)13)6-8-4-2-1-3-5-8;1-4-2-3-5/h2-13,15,19,21H,14,16-18,20,22H2,1H3;2*2-8,10,12-13H,9,11,14H2,1H3;2-9,12-13,28H,10-11,14H2,1H3;1-10H,11H2;1-5H,6-7H2,(H,12,13);4-5H,2-3H2,1H3.

What are the key properties of 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid?

1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid has a molecular weight of 2666.66 g/mol, XLogP of 33.07, 48 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-5-phenylpentane-2,4-dione;bis(2-chloro-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine);2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethanol;2-(methylamino)ethanol;3-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 162085988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).