(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone

C14H10Br2O3S — CID 43463570

IUPAC(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H10Br2O3S/c15-9-7-11-10(18-4-1-5-19-11)6-8(9)14(17)12-2-3-13(16)20-12/h2-3,6-7H,1,4-5H2
InChIKeyDJJAWJNHLPCVNC-UHFFFAOYSA-N
MW418.11 g/mol
LogP4.67
Rot. Bonds2

About (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone (PubChem CID 43463570) has the molecular formula C14H10Br2O3S and a molecular weight of 418.11 g/mol. Its IUPAC name is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
PubChem CID43463570
Molecular FormulaC14H10Br2O3S
Molecular Weight418.11 g/mol
Exact Mass415.87
IUPAC Name(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C14H10Br2O3S/c15-9-7-11-10(18-4-1-5-19-11)6-8(9)14(17)12-2-3-13(16)20-12/h2-3,6-7H,1,4-5H2
InChIKeyDJJAWJNHLPCVNC-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

6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 34272817
(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107959811
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoroethanone
CID 103513592
(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 114368459
(5-bromothiophen-2-yl)-(5-chloro-2-fluorophenyl)methanone
CID 61103389
(4-bromo-5-chloro-2-fluorophenyl)-(5-bromothiophen-2-yl)methanone
CID 105398296
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
CID 43463549
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
CID 43548159
(3-bromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63797718
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
CID 62934990

Frequently Asked Questions

What is the IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone?
The IUPAC name of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone (CID 43463570) is (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone.
What is the SMILES notation for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone?
The canonical SMILES for (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone is O=C(c1ccc(Br)s1)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone?
The InChIKey is DJJAWJNHLPCVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2O3S/c15-9-7-11-10(18-4-1-5-19-11)6-8(9)14(17)12-2-3-13(16)20-12/h2-3,6-7H,1,4-5H2.
What are the key properties of (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone?
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-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 (7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-bromothiophen-2-yl)methanone is sourced from PubChem (CID 43463570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).