(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate

C13H12BrNO3S — CID 104784067

IUPAC(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1sccc1Br
InChIInChI=1S/C13H12BrNO3S/c1-17-11-6-8(15)2-3-9(11)13(16)18-7-12-10(14)4-5-19-12/h2-6H,7,15H2,1H3
InChIKeyQKJWQDALIUUWGW-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.46
Rot. Bonds4

About (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate

(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate (PubChem CID 104784067) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate
PubChem CID104784067
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1sccc1Br
InChIInChI=1S/C13H12BrNO3S/c1-17-11-6-8(15)2-3-9(11)13(16)18-7-12-10(14)4-5-19-12/h2-6H,7,15H2,1H3
InChIKeyQKJWQDALIUUWGW-UHFFFAOYSA-N
XLogP3.46
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate 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

(2-bromophenyl)methyl 4-amino-2-methoxybenzoate
CID 82832102
(5-bromo-2-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104784155
(4-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104783988
(4-amino-2-methoxyphenyl)-(3-methoxythiophen-2-yl)methanone
CID 113452764
(3-bromothiophen-2-yl)methyl 4-amino-3-fluorobenzoate
CID 62682442
2-(3-methoxypropoxy)ethyl 4-amino-2-methoxybenzoate
CID 103179269
1-cyanopropyl 4-amino-2-methoxybenzoate
CID 113452675
3-(4-amino-2-methoxyphenyl)-3-oxopropanoic acid
CID 146619681
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-2-methoxybenzoate
CID 104784112
(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66116783
3-bromo-2-[(2-bromo-4-methoxyphenoxy)methyl]thiophene
CID 104707478
(4-bromo-2,5-dimethoxyphenyl)methyl 3-methylthiophene-2-carboxylate
CID 7835083

Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate?
The IUPAC name of (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate (CID 104784067) is (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate?
The canonical SMILES for (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate is COc1cc(N)ccc1C(=O)OCc1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate?
The InChIKey is QKJWQDALIUUWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-17-11-6-8(15)2-3-9(11)13(16)18-7-12-10(14)4-5-19-12/h2-6H,7,15H2,1H3.
What are the key properties of (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate?
(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate has a molecular weight of 342.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate is sourced from PubChem (CID 104784067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).