N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine

C22H19FN4O3S2 — CID 67443017

IUPACN-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)nc1
InChIInChI=1S/C22H19FN4O3S2/c1-31-9-8-24-12-14-2-4-17(26-13-14)21-11-18-22(32-21)20(6-7-25-18)30-19-5-3-15(27(28)29)10-16(19)23/h2-7,10-11,13,24H,8-9,12H2,1H3
InChIKeyYDBXZNUCFGTBQO-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.65
Rot. Bonds9

About N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine

N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine (PubChem CID 67443017) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine
PubChem CID67443017
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC NameN-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)nc1
InChIInChI=1S/C22H19FN4O3S2/c1-31-9-8-24-12-14-2-4-17(26-13-14)21-11-18-22(32-21)20(6-7-25-18)30-19-5-3-15(27(28)29)10-16(19)23/h2-7,10-11,13,24H,8-9,12H2,1H3
InChIKeyYDBXZNUCFGTBQO-UHFFFAOYSA-N
XLogP5.65
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
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'}

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Related Compounds

7-(2-fluoro-4-nitrophenoxy)-2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridine
CID 174676619
N-[[6-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 88576713
ethane;7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanylthieno[3,2-b]pyridine
CID 143171687
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
cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
CID 58207645
cyclopentyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
CID 58207763
3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride
CID 123743796
methyl 3-[3-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzoate
CID 58207679
CID 89281854
CID 89281854
2-bromo-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 59424521
1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 58236611
1-[3-fluoro-4-[2-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 58236584

Frequently Asked Questions

What is the IUPAC name of N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine (CID 67443017) is N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(-c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)nc1.
What is the InChIKey of N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine?
The InChIKey is YDBXZNUCFGTBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-31-9-8-24-12-14-2-4-17(26-13-14)21-11-18-22(32-21)20(6-7-25-18)30-19-5-3-15(27(28)29)10-16(19)23/h2-7,10-11,13,24H,8-9,12H2,1H3.
What are the key properties of N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine?
N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine has a molecular weight of 470.55 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 67443017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).