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

C12H9Br2NO2S — CID 113367174

IUPAC(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
SMILESNc1cccc(C(=O)OCc2cc(Br)cs2)c1Br
InChIInChI=1S/C12H9Br2NO2S/c13-7-4-8(18-6-7)5-17-12(16)9-2-1-3-10(15)11(9)14/h1-4,6H,5,15H2
InChIKeySNRZTGZIIMNRND-UHFFFAOYSA-N
MW391.08 g/mol
LogP4.21
Rot. Bonds3

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

(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate (PubChem CID 113367174) has the molecular formula C12H9Br2NO2S and a molecular weight of 391.08 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
PubChem CID113367174
Molecular FormulaC12H9Br2NO2S
Molecular Weight391.08 g/mol
Exact Mass388.87
IUPAC Name(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
SMILESNc1cccc(C(=O)OCc2cc(Br)cs2)c1Br
InChIInChI=1S/C12H9Br2NO2S/c13-7-4-8(18-6-7)5-17-12(16)9-2-1-3-10(15)11(9)14/h1-4,6H,5,15H2
InChIKeySNRZTGZIIMNRND-UHFFFAOYSA-N
XLogP4.21
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.08
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate
CID 113367175
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzamide
CID 61109461
cyclopropylmethoxymethyl 3-amino-2-bromobenzoate
CID 106930497
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
CID 112643721
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2-amino-4-bromo-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 79723749
(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 75378891
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383
1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
CID 115936111

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate?
The IUPAC name of (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate (CID 113367174) is (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate?
The canonical SMILES for (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate is Nc1cccc(C(=O)OCc2cc(Br)cs2)c1Br.
What is the InChIKey of (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate?
The InChIKey is SNRZTGZIIMNRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO2S/c13-7-4-8(18-6-7)5-17-12(16)9-2-1-3-10(15)11(9)14/h1-4,6H,5,15H2.
What are the key properties of (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate?
(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate has a molecular weight of 391.08 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate is sourced from PubChem (CID 113367174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).