4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide

C15H13Br2NO3S — CID 4652952

IUPAC4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO3S/c16-10-8-13(22-14(10)17)15(19)18-4-3-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyYDPZRFFMXIMYCK-UHFFFAOYSA-N
MW447.15 g/mol
LogP4.02
Rot. Bonds4

About 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide (PubChem CID 4652952) has the molecular formula C15H13Br2NO3S and a molecular weight of 447.15 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
PubChem CID4652952
Molecular FormulaC15H13Br2NO3S
Molecular Weight447.15 g/mol
Exact Mass444.90
IUPAC Name4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO3S/c16-10-8-13(22-14(10)17)15(19)18-4-3-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8H,3-6H2,(H,18,19)
InChIKeyYDPZRFFMXIMYCK-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-3-carboxamide
CID 18152283
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
1-(2-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217527
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4-dimethylbenzamide
CID 17397216
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-benzofuran-2-carboxamide
CID 2603932
4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
CID 9450281
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide (CID 4652952) is 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide is O=C(NCCc1ccc2c(c1)OCCO2)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is YDPZRFFMXIMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3S/c16-10-8-13(22-14(10)17)15(19)18-4-3-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7-8H,3-6H2,(H,18,19).
What are the key properties of 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 447.15 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 4652952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).