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

C14H11BrO3S — CID 63797718

IUPAC(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1sccc1Br
InChIInChI=1S/C14H11BrO3S/c15-10-4-7-19-14(10)13(16)9-2-3-11-12(8-9)18-6-1-5-17-11/h2-4,7-8H,1,5-6H2
InChIKeySZUGOIKZBDJRIX-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.90
Rot. Bonds2

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

(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 63797718) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID63797718
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)c1sccc1Br
InChIInChI=1S/C14H11BrO3S/c15-10-4-7-19-14(10)13(16)9-2-3-11-12(8-9)18-6-1-5-17-11/h2-4,7-8H,1,5-6H2
InChIKeySZUGOIKZBDJRIX-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.90
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
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 55753805
2,3-dihydro-1,4-benzodioxin-6-yl-(3-methoxythiophen-2-yl)methanone
CID 81127963
(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107959811
2-(3-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 114969698
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
(3-bromo-4-chlorophenyl)-(3-bromothiophen-2-yl)methanone
CID 115566211
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-propylthiadiazol-5-yl)methanone
CID 105096105
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 63797718) is (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)c1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is SZUGOIKZBDJRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-10-4-7-19-14(10)13(16)9-2-3-11-12(8-9)18-6-1-5-17-11/h2-4,7-8H,1,5-6H2.
What are the key properties of (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 339.21 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 63797718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).