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

C16H18BrNO2S — CID 106004345

IUPACmethyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
SMILESCCc1ccc(CNCc2ccc(C(=O)OC)cc2Br)s1
InChIInChI=1S/C16H18BrNO2S/c1-3-13-6-7-14(21-13)10-18-9-12-5-4-11(8-15(12)17)16(19)20-2/h4-8,18H,3,9-10H2,1-2H3
InChIKeyIBQBNORTFYLJIM-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.15
Rot. Bonds6

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

methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate (PubChem CID 106004345) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
PubChem CID106004345
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Namemethyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
SMILESCCc1ccc(CNCc2ccc(C(=O)OC)cc2Br)s1
InChIInChI=1S/C16H18BrNO2S/c1-3-13-6-7-14(21-13)10-18-9-12-5-4-11(8-15(12)17)16(19)20-2/h4-8,18H,3,9-10H2,1-2H3
InChIKeyIBQBNORTFYLJIM-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
CID 106372217
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate (CID 106004345) is methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate is CCc1ccc(CNCc2ccc(C(=O)OC)cc2Br)s1.
What is the InChIKey of methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate?
The InChIKey is IBQBNORTFYLJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-3-13-6-7-14(21-13)10-18-9-12-5-4-11(8-15(12)17)16(19)20-2/h4-8,18H,3,9-10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate has a molecular weight of 368.30 g/mol, XLogP of 4.15, 6 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-ethylthiophen-2-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 106004345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).