(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate

C12H9BrClNO2S — CID 78998257

IUPAC(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C12H9BrClNO2S/c13-11-4-2-8(18-11)6-17-12(16)7-1-3-10(15)9(14)5-7/h1-5H,6,15H2
InChIKeyFTSQZQKGBIDKKS-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.10
Rot. Bonds3

About (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate

(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate (PubChem CID 78998257) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
PubChem CID78998257
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Name(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCc2ccc(Br)s2)cc1Cl
InChIInChI=1S/C12H9BrClNO2S/c13-11-4-2-8(18-11)6-17-12(16)7-1-3-10(15)9(14)5-7/h1-5H,6,15H2
InChIKeyFTSQZQKGBIDKKS-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-amino-6-chlorobenzoate
CID 63662744
(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
methyl 3-amino-4-[(5-bromothiophen-2-yl)methoxy]benzoate
CID 43380272
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786561
6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
(5-fluoro-2-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 105374664
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 116553879

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate (CID 78998257) is (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate is Nc1ccc(C(=O)OCc2ccc(Br)s2)cc1Cl.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate?
The InChIKey is FTSQZQKGBIDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c13-11-4-2-8(18-11)6-17-12(16)7-1-3-10(15)9(14)5-7/h1-5H,6,15H2.
What are the key properties of (5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate?
(5-bromothiophen-2-yl)methyl 4-amino-3-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 4-amino-3-chlorobenzoate is sourced from PubChem (CID 78998257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).