2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine

C21H15Br2NO4S2 — CID 102265685

IUPAC2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine
SMILESBrc1sc(/C=C/c2ccc(/C=C/c3sc(Br)c4c3OCCO4)nc2)c2c1OCCO2
InChIInChI=1S/C21H15Br2NO4S2/c22-20-18-16(25-7-9-27-18)14(29-20)5-2-12-1-3-13(24-11-12)4-6-15-17-19(21(23)30-15)28-10-8-26-17/h1-6,11H,7-10H2/b5-2+,6-4+
InChIKeyWPQLGIPBIBSJOY-YBSXJGAUSA-N
MW569.30 g/mol
LogP6.61
Rot. Bonds4

About 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine

2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine (PubChem CID 102265685) has the molecular formula C21H15Br2NO4S2 and a molecular weight of 569.30 g/mol. Its IUPAC name is 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine.

Molecular Properties

Compound Name2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine
PubChem CID102265685
Molecular FormulaC21H15Br2NO4S2
Molecular Weight569.30 g/mol
Exact Mass566.88
IUPAC Name2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine
SMILESBrc1sc(/C=C/c2ccc(/C=C/c3sc(Br)c4c3OCCO4)nc2)c2c1OCCO2
InChIInChI=1S/C21H15Br2NO4S2/c22-20-18-16(25-7-9-27-18)14(29-20)5-2-12-1-3-13(24-11-12)4-6-15-17-19(21(23)30-15)28-10-8-26-17/h1-6,11H,7-10H2/b5-2+,6-4+
InChIKeyWPQLGIPBIBSJOY-YBSXJGAUSA-N
XLogP6.61
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.30
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine with MolForge

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Related Compounds

4-[2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-[4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]-2-pyridinyl]pyridine
CID 90701975
5,7-Di-2-pyridyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 90703678
5-Methyl-2-[5-(5-methyl-2-pyridinyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyridine
CID 134948007
5-Bromo-5'-(3,4-(ethylenedioxy)thien-2-yl)2,2'-bipyridine
CID 162640097
4-(7-Octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-phenylpyridine
CID 56642311
2-Bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
CID 56642313
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-5-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-pyridinyl]pyridine
CID 58234149
2,5-Bis(2,3-dihydrothieno[2,3-b][1,4]dioxin-7-yl)pyridine
CID 66617178
2,5-Bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
CID 67989632
2-Bromo-4-[2-(3,4-ethylenedioxythien-2-yl)vinyl]pyridine
CID 86671865
2-bromo-4-[(E)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethenyl]pyridine
CID 87255561
4-[2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethynyl]-2-methylpyridine
CID 126725859

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine?
The IUPAC name of 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine (CID 102265685) is 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine.
What is the SMILES notation for 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine?
The canonical SMILES for 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine is Brc1sc(/C=C/c2ccc(/C=C/c3sc(Br)c4c3OCCO4)nc2)c2c1OCCO2.
What is the InChIKey of 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine?
The InChIKey is WPQLGIPBIBSJOY-YBSXJGAUSA-N. The full InChI is InChI=1S/C21H15Br2NO4S2/c22-20-18-16(25-7-9-27-18)14(29-20)5-2-12-1-3-13(24-11-12)4-6-15-17-19(21(23)30-15)28-10-8-26-17/h1-6,11H,7-10H2/b5-2+,6-4+.
What are the key properties of 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine?
2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine has a molecular weight of 569.30 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(E)-2-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)ethenyl]pyridine is sourced from PubChem (CID 102265685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).