(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C14H10Br2O3S — CID 107959811

IUPAC(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cc(Br)sc1Br
InChIInChI=1S/C14H10Br2O3S/c15-12-7-9(14(16)20-12)13(17)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2
InChIKeyZHIUAEFZDZLSMY-UHFFFAOYSA-N
MW418.11 g/mol
LogP4.67
Rot. Bonds2

About (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 107959811) has the molecular formula C14H10Br2O3S and a molecular weight of 418.11 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID107959811
Molecular FormulaC14H10Br2O3S
Molecular Weight418.11 g/mol
Exact Mass415.87
IUPAC Name(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1cc(Br)sc1Br
InChIInChI=1S/C14H10Br2O3S/c15-12-7-9(14(16)20-12)13(17)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2
InChIKeyZHIUAEFZDZLSMY-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.11
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 114368459
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
(4-chlorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 43344984
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
CID 43463570
(4-cyclobutylphenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 107967818
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107967908
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-fluoro-4-methylphenyl)methanone
CID 43337618

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 107959811) is (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)c1cc(Br)sc1Br.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is ZHIUAEFZDZLSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O3S/c15-12-7-9(14(16)20-12)13(17)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7H,1,4-5H2.
What are the key properties of (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 418.11 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 107959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).