N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide

C13H11BrN2O3S — CID 43548159

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1ccc(Br)s1)OCCO2
InChIInChI=1S/C13H11BrN2O3S/c14-12-2-1-11(20-12)13(17)16-8-6-10-9(5-7(8)15)18-3-4-19-10/h1-2,5-6H,3-4,15H2,(H,16,17)
InChIKeyOUIIWQYLOYWZNM-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.12
Rot. Bonds2

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide (PubChem CID 43548159) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
PubChem CID43548159
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1ccc(Br)s1)OCCO2
InChIInChI=1S/C13H11BrN2O3S/c14-12-2-1-11(20-12)13(17)16-8-6-10-9(5-7(8)15)18-3-4-19-10/h1-2,5-6H,3-4,15H2,(H,16,17)
InChIKeyOUIIWQYLOYWZNM-UHFFFAOYSA-N
XLogP3.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)thiophene-2-carboxamide
CID 34272817
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide
CID 80534473
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79975307
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
N-(4-amino-2-bromophenyl)-5-bromothiophene-2-carboxamide
CID 43549542
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 43548190
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide
CID 43549100
5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide
CID 4789829
N-(5-amino-2-methylphenyl)-5-bromothiophene-2-carboxamide
CID 18070471
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(2-amino-5-propylsulfanylphenyl)-5-bromothiophene-2-carboxamide
CID 43549040

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide (CID 43548159) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide is Nc1cc2c(cc1NC(=O)c1ccc(Br)s1)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide?
The InChIKey is OUIIWQYLOYWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-12-2-1-11(20-12)13(17)16-8-6-10-9(5-7(8)15)18-3-4-19-10/h1-2,5-6H,3-4,15H2,(H,16,17).
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide has a molecular weight of 355.21 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 43548159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).