(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

C22H18FN3O5S — CID 89202522

IUPAC(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
SMILESC=C/C(=C\C=C(/N)c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1)C1OCCO1
InChIInChI=1S/C22H18FN3O5S/c1-2-13(22-29-9-10-30-22)3-5-16(24)20-12-17-21(32-20)19(7-8-25-17)31-18-6-4-14(26(27)28)11-15(18)23/h2-8,11-12,22H,1,9-10,24H2/b13-3+,16-5-
InChIKeyWPAHBAXZVXCEGZ-REZTUCJMSA-N
MW455.47 g/mol
LogP4.92
Rot. Bonds7

About (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

(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 (PubChem CID 89202522) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89202522
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name(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
SMILESC=C/C(=C\C=C(/N)c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1)C1OCCO1
InChIInChI=1S/C22H18FN3O5S/c1-2-13(22-29-9-10-30-22)3-5-16(24)20-12-17-21(32-20)19(7-8-25-17)31-18-6-4-14(26(27)28)11-15(18)23/h2-8,11-12,22H,1,9-10,24H2/b13-3+,16-5-
InChIKeyWPAHBAXZVXCEGZ-REZTUCJMSA-N
XLogP4.92
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 59424552
2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]ethanol
CID 69341594
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
ethane;7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanylthieno[3,2-b]pyridine
CID 143171687
7-(2-fluoro-4-nitrophenoxy)-2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridine
CID 174676619
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665
2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine
CID 89281939
10-(2-fluoro-4-nitrophenoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-ol
CID 155384922
2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 66649121

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(=C\C=C(/N)c1cc2nccc(Oc3ccc([N+](=O)[O-])cc3F)c2s1)C1OCCO1.
What is the InChIKey of (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?
The InChIKey is WPAHBAXZVXCEGZ-REZTUCJMSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-2-13(22-29-9-10-30-22)3-5-16(24)20-12-17-21(32-20)19(7-8-25-17)31-18-6-4-14(26(27)28)11-15(18)23/h2-8,11-12,22H,1,9-10,24H2/b13-3+,16-5-.
What are the key properties of (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?
(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 has a molecular weight of 455.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89202522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).