methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate

C14H13Br2NO2S — CID 102766544

IUPACmethyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(Br)s2)c(Br)c1
InChIInChI=1S/C14H13Br2NO2S/c1-19-14(18)9-2-3-10(12(15)6-9)7-17-8-11-4-5-13(16)20-11/h2-6,17H,7-8H2,1H3
InChIKeyRPQLOAVWFLFMJD-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.35
Rot. Bonds5

About methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate

methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate (PubChem CID 102766544) has the molecular formula C14H13Br2NO2S and a molecular weight of 419.14 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
PubChem CID102766544
Molecular FormulaC14H13Br2NO2S
Molecular Weight419.14 g/mol
Exact Mass416.90
IUPAC Namemethyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(Br)s2)c(Br)c1
InChIInChI=1S/C14H13Br2NO2S/c1-19-14(18)9-2-3-10(12(15)6-9)7-17-8-11-4-5-13(16)20-11/h2-6,17H,7-8H2,1H3
InChIKeyRPQLOAVWFLFMJD-UHFFFAOYSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465
methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
CID 106372217
methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
CID 102766563
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate (CID 102766544) is methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ccc(Br)s2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate?
The InChIKey is RPQLOAVWFLFMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO2S/c1-19-14(18)9-2-3-10(12(15)6-9)7-17-8-11-4-5-13(16)20-11/h2-6,17H,7-8H2,1H3.
What are the key properties of methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate has a molecular weight of 419.14 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 102766544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).