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

C15H13Br2NO3S — CID 55360616

IUPAC4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)c(Br)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13Br2NO3S/c1-8(18-15(19)13-7-10(16)14(17)22-13)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-8H,4-5H2,1H3,(H,18,19)
InChIKeyVECCVQZYZNJJJZ-UHFFFAOYSA-N
MW447.15 g/mol
LogP4.54
Rot. Bonds3

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

4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide (PubChem CID 55360616) has the molecular formula C15H13Br2NO3S and a molecular weight of 447.15 g/mol. Its IUPAC name is 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
PubChem CID55360616
Molecular FormulaC15H13Br2NO3S
Molecular Weight447.15 g/mol
Exact Mass444.90
IUPAC Name4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)c(Br)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13Br2NO3S/c1-8(18-15(19)13-7-10(16)14(17)22-13)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-8H,4-5H2,1H3,(H,18,19)
InChIKeyVECCVQZYZNJJJZ-UHFFFAOYSA-N
XLogP4.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
4,5-dibromo-N-[1-(4-cyanophenyl)ethyl]thiophene-2-carboxamide
CID 47161738
1-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropane-1-carboxamide
CID 65463806
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 999661
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 62787001
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 4652952
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide
CID 92707626
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide (CID 55360616) is 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide is CC(NC(=O)c1cc(Br)c(Br)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
The InChIKey is VECCVQZYZNJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3S/c1-8(18-15(19)13-7-10(16)14(17)22-13)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-8H,4-5H2,1H3,(H,18,19).
What are the key properties of 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide has a molecular weight of 447.15 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 55360616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).