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

C13H10Br2N2O3S — CID 80534473

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1cc(Br)c(Br)s1)OCCO2
InChIInChI=1S/C13H10Br2N2O3S/c14-6-3-11(21-12(6)15)13(18)17-8-5-10-9(4-7(8)16)19-1-2-20-10/h3-5H,1-2,16H2,(H,17,18)
InChIKeyPUIAAYCBVFTZDB-UHFFFAOYSA-N
MW434.11 g/mol
LogP3.88
Rot. Bonds2

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

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide (PubChem CID 80534473) has the molecular formula C13H10Br2N2O3S and a molecular weight of 434.11 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide
PubChem CID80534473
Molecular FormulaC13H10Br2N2O3S
Molecular Weight434.11 g/mol
Exact Mass431.88
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1cc(Br)c(Br)s1)OCCO2
InChIInChI=1S/C13H10Br2N2O3S/c14-6-3-11(21-12(6)15)13(18)17-8-5-10-9(4-7(8)16)19-1-2-20-10/h3-5H,1-2,16H2,(H,17,18)
InChIKeyPUIAAYCBVFTZDB-UHFFFAOYSA-N
XLogP3.88
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 53.88
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

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79975307
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
CID 43548159
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
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)furan-2-carboxamide
CID 43548190
4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 4652952
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-bromofuran-2-carboxamide
CID 43549100
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(4-aminophenyl)-4,5-dibromothiophene-2-carboxamide
CID 78984489
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide (CID 80534473) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide is Nc1cc2c(cc1NC(=O)c1cc(Br)c(Br)s1)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide?
The InChIKey is PUIAAYCBVFTZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3S/c14-6-3-11(21-12(6)15)13(18)17-8-5-10-9(4-7(8)16)19-1-2-20-10/h3-5H,1-2,16H2,(H,17,18).
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dibromothiophene-2-carboxamide has a molecular weight of 434.11 g/mol, XLogP of 3.88, 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)-4,5-dibromothiophene-2-carboxamide is sourced from PubChem (CID 80534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).