4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide

C15H13Br2NO3S — CID 51716440

IUPAC4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO3S/c1-18(15(19)13-6-10(16)14(17)22-13)7-9-8-20-11-4-2-3-5-12(11)21-9/h2-6,9H,7-8H2,1H3/t9-/m1/s1
InChIKeyAARJTGJIJJSUOH-SECBINFHSA-N
MW447.15 g/mol
LogP4.19
Rot. Bonds3

About 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide

4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide (PubChem CID 51716440) has the molecular formula C15H13Br2NO3S and a molecular weight of 447.15 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
PubChem CID51716440
Molecular FormulaC15H13Br2NO3S
Molecular Weight447.15 g/mol
Exact Mass444.90
IUPAC Name4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO3S/c1-18(15(19)13-6-10(16)14(17)22-13)7-9-8-20-11-4-2-3-5-12(11)21-9/h2-6,9H,7-8H2,1H3/t9-/m1/s1
InChIKeyAARJTGJIJJSUOH-SECBINFHSA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
CID 112791992
5-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-sulfamoylthiophene-3-carboxamide
CID 124877371
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 30889943
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-pyrrolidin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 154891653
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
CID 9467149

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide (CID 51716440) is 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide?
The InChIKey is AARJTGJIJJSUOH-SECBINFHSA-N. The full InChI is InChI=1S/C15H13Br2NO3S/c1-18(15(19)13-6-10(16)14(17)22-13)7-9-8-20-11-4-2-3-5-12(11)21-9/h2-6,9H,7-8H2,1H3/t9-/m1/s1.
What are the key properties of 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide?
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide has a molecular weight of 447.15 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 51716440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).