(5-bromothiophen-2-yl)methyl 2-aminobenzoate

C12H10BrNO2S — CID 61322219

IUPAC(5-bromothiophen-2-yl)methyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C12H10BrNO2S/c13-11-6-5-8(17-11)7-16-12(15)9-3-1-2-4-10(9)14/h1-6H,7,14H2
InChIKeyHGTRUXCREYCJOI-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.45
Rot. Bonds3

About (5-bromothiophen-2-yl)methyl 2-aminobenzoate

(5-bromothiophen-2-yl)methyl 2-aminobenzoate (PubChem CID 61322219) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 2-aminobenzoate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 2-aminobenzoate
PubChem CID61322219
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name(5-bromothiophen-2-yl)methyl 2-aminobenzoate
SMILESNc1ccccc1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C12H10BrNO2S/c13-11-6-5-8(17-11)7-16-12(15)9-3-1-2-4-10(9)14/h1-6H,7,14H2
InChIKeyHGTRUXCREYCJOI-UHFFFAOYSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.45
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

(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
CID 63662744
3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid
CID 107077419
(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
CID 78998257
(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61323041
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
CID 113367174
(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314371
1-(2-bromophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 62620833
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
CID 61322167
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 2-aminobenzoate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 2-aminobenzoate (CID 61322219) is (5-bromothiophen-2-yl)methyl 2-aminobenzoate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 2-aminobenzoate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 2-aminobenzoate is Nc1ccccc1C(=O)OCc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 2-aminobenzoate?
The InChIKey is HGTRUXCREYCJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-11-6-5-8(17-11)7-16-12(15)9-3-1-2-4-10(9)14/h1-6H,7,14H2.
What are the key properties of (5-bromothiophen-2-yl)methyl 2-aminobenzoate?
(5-bromothiophen-2-yl)methyl 2-aminobenzoate has a molecular weight of 312.19 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl 2-aminobenzoate is sourced from PubChem (CID 61322219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).