[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate

C15H13Br2NO3S — CID 55307176

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H13Br2NO3S/c1-18(8-10-4-2-3-5-11(10)16)14(19)9-21-15(20)12-6-7-13(17)22-12/h2-7H,8-9H2,1H3
InChIKeyKSJUFLREZDJELV-UHFFFAOYSA-N
MW447.15 g/mol
LogP4.09
Rot. Bonds5

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate (PubChem CID 55307176) has the molecular formula C15H13Br2NO3S and a molecular weight of 447.15 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
PubChem CID55307176
Molecular FormulaC15H13Br2NO3S
Molecular Weight447.15 g/mol
Exact Mass444.90
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H13Br2NO3S/c1-18(8-10-4-2-3-5-11(10)16)14(19)9-21-15(20)12-6-7-13(17)22-12/h2-7H,8-9H2,1H3
InChIKeyKSJUFLREZDJELV-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546783
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525603
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 30473419
5-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylthiophene-2-carboxamide
CID 61077053
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315981
N-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 31215607
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate (CID 55307176) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate is CN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate?
The InChIKey is KSJUFLREZDJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3S/c1-18(8-10-4-2-3-5-11(10)16)14(19)9-21-15(20)12-6-7-13(17)22-12/h2-7H,8-9H2,1H3.
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate has a molecular weight of 447.15 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 55307176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).