1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone

C15H13BrO3S2 — CID 55753805

IUPAC1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)c1sccc1Br
InChIInChI=1S/C15H13BrO3S2/c16-11-4-7-20-15(11)12(17)9-21-10-2-3-13-14(8-10)19-6-1-5-18-13/h2-4,7-8H,1,5-6,9H2
InChIKeyQMVGWAWGDZATRF-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.65
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone

1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone (PubChem CID 55753805) has the molecular formula C15H13BrO3S2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
PubChem CID55753805
Molecular FormulaC15H13BrO3S2
Molecular Weight385.30 g/mol
Exact Mass383.95
IUPAC Name1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCCO2)c1sccc1Br
InChIInChI=1S/C15H13BrO3S2/c16-11-4-7-20-15(11)12(17)9-21-10-2-3-13-14(8-10)19-6-1-5-18-13/h2-4,7-8H,1,5-6,9H2
InChIKeyQMVGWAWGDZATRF-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188521
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 7976548
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2606705
N-(2-bromophenyl)-2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]acetamide
CID 55402161
7-[2-(chloromethyl)prop-2-enylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 103066331
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17459420
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
CID 7652588

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone (CID 55753805) is 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone is O=C(CSc1ccc2c(c1)OCCCO2)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone?
The InChIKey is QMVGWAWGDZATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S2/c16-11-4-7-20-15(11)12(17)9-21-10-2-3-13-14(8-10)19-6-1-5-18-13/h2-4,7-8H,1,5-6,9H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone?
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone has a molecular weight of 385.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone is sourced from PubChem (CID 55753805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).