ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate

C14H13ClN2O2S — CID 115935992

IUPACethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ccc(Cl)cn1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-14(18)10-4-3-5-11(16)13(10)20-12-7-6-9(15)8-17-12/h3-8H,2,16H2,1H3
InChIKeyPGUDWXXEIRBZSJ-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.65
Rot. Bonds4

About ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate

ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate (PubChem CID 115935992) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
PubChem CID115935992
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Nameethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1ccc(Cl)cn1
InChIInChI=1S/C14H13ClN2O2S/c1-2-19-14(18)10-4-3-5-11(16)13(10)20-12-7-6-9(15)8-17-12/h3-8H,2,16H2,1H3
InChIKeyPGUDWXXEIRBZSJ-UHFFFAOYSA-N
XLogP3.65
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 115935953
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
CID 112579955
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
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
ethyl 5-amino-2-[(5-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198756
methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
ethyl 5-amino-2-pyridin-2-ylsulfanylpyridine-4-carboxylate
CID 114090847
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate?
The IUPAC name of ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate (CID 115935992) is ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate is CCOC(=O)c1cccc(N)c1Sc1ccc(Cl)cn1.
What is the InChIKey of ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate?
The InChIKey is PGUDWXXEIRBZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-2-19-14(18)10-4-3-5-11(16)13(10)20-12-7-6-9(15)8-17-12/h3-8H,2,16H2,1H3.
What are the key properties of ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate?
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate has a molecular weight of 308.79 g/mol, XLogP of 3.65, 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-[(5-chloro-2-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 115935992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).