(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate

C12H9BrClNO2S — CID 63662744

IUPAC(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
SMILESNc1cccc(Cl)c1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C12H9BrClNO2S/c13-10-5-4-7(18-10)6-17-12(16)11-8(14)2-1-3-9(11)15/h1-5H,6,15H2
InChIKeyWOSGZBQUZYPJTQ-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.10
Rot. Bonds3

About (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate

(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate (PubChem CID 63662744) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
PubChem CID63662744
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Name(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
SMILESNc1cccc(Cl)c1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C12H9BrClNO2S/c13-10-5-4-7(18-10)6-17-12(16)11-8(14)2-1-3-9(11)15/h1-5H,6,15H2
InChIKeyWOSGZBQUZYPJTQ-UHFFFAOYSA-N
XLogP4.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.10
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-aminobenzoate
CID 61322219
(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
CID 78998257
(5-chlorothiophen-2-yl)methyl 2-amino-6-methylbenzoate
CID 61321921
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327
(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
CID 63662731
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid
CID 107077419
(4-cyanophenyl)methyl 2-amino-6-chlorobenzoate
CID 63663640
2-[(5-bromothiophen-2-yl)methoxy]-6-chloro-N'-hydroxybenzenecarboximidamide
CID 114323283

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate (CID 63662744) is (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate is Nc1cccc(Cl)c1C(=O)OCc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate?
The InChIKey is WOSGZBQUZYPJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c13-10-5-4-7(18-10)6-17-12(16)11-8(14)2-1-3-9(11)15/h1-5H,6,15H2.
What are the key properties of (5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate?
(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate has a molecular weight of 346.63 g/mol, XLogP of 4.10, 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-amino-6-chlorobenzoate is sourced from PubChem (CID 63662744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).