[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone

C18H14FN3O4S — CID 59424552

IUPAC[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1)N1CCCC1
InChIInChI=1S/C18H14FN3O4S/c19-12-9-11(22(24)25)3-4-14(12)26-15-5-6-20-13-10-16(27-17(13)15)18(23)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2
InChIKeyOYZOICORPQVKKH-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.37
Rot. Bonds4

About [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone

[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 59424552) has the molecular formula C18H14FN3O4S and a molecular weight of 387.39 g/mol. Its IUPAC name is [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID59424552
Molecular FormulaC18H14FN3O4S
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1)N1CCCC1
InChIInChI=1S/C18H14FN3O4S/c19-12-9-11(22(24)25)3-4-14(12)26-15-5-6-20-13-10-16(27-17(13)15)18(23)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2
InChIKeyOYZOICORPQVKKH-UHFFFAOYSA-N
XLogP4.37
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)thieno[3,2-b]pyridine-2-carboxylic acid
CID 59424536
7-(2-fluoro-4-nitrophenoxy)-N,N',N'-trimethylthieno[3,2-b]pyridine-2-carbohydrazide
CID 58790384
2-bromo-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 59424521
CID 89281854
CID 89281854
[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58474542
2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]ethanol
CID 69341594
ethane;7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanylthieno[3,2-b]pyridine
CID 143171687
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665
azetidin-1-yl-(7-phenoxythieno[3,2-b]pyridin-2-yl)methanone
CID 91328834
(1Z,3E)-4-(1,3-dioxolan-2-yl)-1-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]hexa-1,3,5-trien-1-amine
CID 89202522
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474446

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 59424552) is [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1)N1CCCC1.
What is the InChIKey of [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OYZOICORPQVKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c19-12-9-11(22(24)25)3-4-14(12)26-15-5-6-20-13-10-16(27-17(13)15)18(23)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8H2.
What are the key properties of [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 387.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59424552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).