ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate

C14H13BrN2O2S — CID 115935990

IUPACethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ncccc1Br
InChIInChI=1S/C14H13BrN2O2S/c1-2-19-14(18)9-5-3-7-11(16)12(9)20-13-10(15)6-4-8-17-13/h3-8H,2,16H2,1H3
InChIKeyRQSFKCIFKXRMEN-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.75
Rot. Bonds4

About ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate

ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate (PubChem CID 115935990) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
PubChem CID115935990
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Nameethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ncccc1Br
InChIInChI=1S/C14H13BrN2O2S/c1-2-19-14(18)9-5-3-7-11(16)12(9)20-13-10(15)6-4-8-17-13/h3-8H,2,16H2,1H3
InChIKeyRQSFKCIFKXRMEN-UHFFFAOYSA-N
XLogP3.75
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.75
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

ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 115935953
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
CID 112579955
ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 112580244
ethyl 3-amino-2-(2,5-dimethylphenyl)sulfanylbenzoate
CID 115935926
3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
CID 24693927
ethyl 2-(2-bromophenoxy)pyridine-3-carboxylate
CID 24705692
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
ethyl 3-aminopyridine-2-carboxylate
CID 565054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate?
The IUPAC name of ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate (CID 115935990) is ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate is CCOC(=O)c1cccc(N)c1Sc1ncccc1Br.
What is the InChIKey of ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate?
The InChIKey is RQSFKCIFKXRMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-2-19-14(18)9-5-3-7-11(16)12(9)20-13-10(15)6-4-8-17-13/h3-8H,2,16H2,1H3.
What are the key properties of ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate?
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate has a molecular weight of 353.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 115935990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).