4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

C21H16F3N3O4S2 — CID 161065780

IUPAC4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sc(-c3scc4c3OCCO4)c3c2OCCO3)ccn1
InChIInChI=1S/C21H16F3N3O4S2/c22-21(23,24)14(26)8-11(25)12-7-10(1-2-27-12)18-16-17(31-6-5-30-16)20(33-18)19-15-13(9-32-19)28-3-4-29-15/h1-2,7-9,25H,3-6,26H2/b14-8?,25-11+
InChIKeyAPHUOSCHLPEPSC-WOTOHXKGSA-N
MW495.50 g/mol
LogP4.85
Rot. Bonds4

About 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (PubChem CID 161065780) has the molecular formula C21H16F3N3O4S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
PubChem CID161065780
Molecular FormulaC21H16F3N3O4S2
Molecular Weight495.50 g/mol
Exact Mass495.05
IUPAC Name4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sc(-c3scc4c3OCCO4)c3c2OCCO3)ccn1
InChIInChI=1S/C21H16F3N3O4S2/c22-21(23,24)14(26)8-11(25)12-7-10(1-2-27-12)18-16-17(31-6-5-30-16)20(33-18)19-15-13(9-32-19)28-3-4-29-15/h1-2,7-9,25H,3-6,26H2/b14-8?,25-11+
InChIKeyAPHUOSCHLPEPSC-WOTOHXKGSA-N
XLogP4.85
TPSA99.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The IUPAC name of 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (CID 161065780) is 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.
What is the SMILES notation for 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The canonical SMILES for 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2sc(-c3scc4c3OCCO4)c3c2OCCO3)ccn1.
What is the InChIKey of 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The InChIKey is APHUOSCHLPEPSC-WOTOHXKGSA-N. The full InChI is InChI=1S/C21H16F3N3O4S2/c22-21(23,24)14(26)8-11(25)12-7-10(1-2-27-12)18-16-17(31-6-5-30-16)20(33-18)19-15-13(9-32-19)28-3-4-29-15/h1-2,7-9,25H,3-6,26H2/b14-8?,25-11+.
What are the key properties of 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine has a molecular weight of 495.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is sourced from PubChem (CID 161065780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).