methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate

C13H12BrNO3S — CID 43380272

IUPACmethyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(Br)s2)c(N)c1
InChIInChI=1S/C13H12BrNO3S/c1-17-13(16)8-2-4-11(10(15)6-8)18-7-9-3-5-12(14)19-9/h2-6H,7,15H2,1H3
InChIKeyZGXRUGNMSPNUPM-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.46
Rot. Bonds4

About methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate

methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate (PubChem CID 43380272) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
PubChem CID43380272
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Namemethyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(Br)s2)c(N)c1
InChIInChI=1S/C13H12BrNO3S/c1-17-13(16)8-2-4-11(10(15)6-8)18-7-9-3-5-12(14)19-9/h2-6H,7,15H2,1H3
InChIKeyZGXRUGNMSPNUPM-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'}

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Related Compounds

3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methoxybenzamide
CID 61140170
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 3-amino-4-propoxybenzoate
CID 43380309
(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
CID 78998257
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 3-amino-4-[(2,5-dichlorophenyl)methoxy]benzoate
CID 65316790
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
CID 102766544
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate (CID 43380272) is methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(Br)s2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate?
The InChIKey is ZGXRUGNMSPNUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-17-13(16)8-2-4-11(10(15)6-8)18-7-9-3-5-12(14)19-9/h2-6H,7,15H2,1H3.
What are the key properties of methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate?
methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate 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 methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate is sourced from PubChem (CID 43380272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).