N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine

C26H28FN5O3S — CID 126590485

IUPACN'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCN(C)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1
InChIInChI=1S/C26H28FN5O3S/c1-28-11-12-29-13-14-31(2)17-18-3-5-19(6-4-18)25-16-22-26(36-25)24(9-10-30-22)35-23-8-7-20(32(33)34)15-21(23)27/h3-10,15-16,28-29H,11-14,17H2,1-2H3
InChIKeyMFVCPHVMOBIBLO-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.04
Rot. Bonds12

About N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine

N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine (PubChem CID 126590485) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine
PubChem CID126590485
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC NameN'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine
SMILESCNCCNCCN(C)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1
InChIInChI=1S/C26H28FN5O3S/c1-28-11-12-29-13-14-31(2)17-18-3-5-19(6-4-18)25-16-22-26(36-25)24(9-10-30-22)35-23-8-7-20(32(33)34)15-21(23)27/h3-10,15-16,28-29H,11-14,17H2,1-2H3
InChIKeyMFVCPHVMOBIBLO-UHFFFAOYSA-N
XLogP5.04
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate
CID 59684979
2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one
CID 123568430
2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
CID 88584050
2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 66649121
2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid
CID 68693816
N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine
CID 67443017
2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]ethanol
CID 69341594
7-(2-fluoro-4-nitrophenoxy)-2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridine
CID 174676619
2-bromo-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 59424521
CID 89281854
CID 89281854
ethane;7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanylthieno[3,2-b]pyridine
CID 143171687

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine (CID 126590485) is N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine is CNCCNCCN(C)Cc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)cc1.
What is the InChIKey of N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine?
The InChIKey is MFVCPHVMOBIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-28-11-12-29-13-14-31(2)17-18-3-5-19(6-4-18)25-16-22-26(36-25)24(9-10-30-22)35-23-8-7-20(32(33)34)15-21(23)27/h3-10,15-16,28-29H,11-14,17H2,1-2H3.
What are the key properties of N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine?
N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine has a molecular weight of 509.61 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl-methylamino]ethyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 126590485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).