ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate

C14H14N2O2S — CID 115547690

IUPACethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2ccncc2)c1N
InChIInChI=1S/C14H14N2O2S/c1-2-18-14(17)11-4-3-5-12(13(11)15)19-10-6-8-16-9-7-10/h3-9H,2,15H2,1H3
InChIKeyPRJIISPYRZIDIW-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate

ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate (PubChem CID 115547690) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
PubChem CID115547690
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2ccncc2)c1N
InChIInChI=1S/C14H14N2O2S/c1-2-18-14(17)11-4-3-5-12(13(11)15)19-10-6-8-16-9-7-10/h3-9H,2,15H2,1H3
InChIKeyPRJIISPYRZIDIW-UHFFFAOYSA-N
XLogP2.99
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.99
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 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 2-phenylsulfanylbenzoate;methane;2-phenylsulfanylbenzoic acid
CID 158492755
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
CID 63831939
ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
2-amino-3-(4-methylphenyl)sulfanylbenzamide
CID 113333397
methyl 2-amino-3-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115547462
ethyl 2-amino-3-propylbenzoate
CID 60835647
ethyl 3-methyl-2-pyridin-4-yloxybenzoate
CID 140570750
ethyl 2-chloro-3-pyridin-4-ylpyridine-4-carboxylate
CID 46317836
ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate?
The IUPAC name of ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate (CID 115547690) is ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate.
What is the SMILES notation for ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate?
The canonical SMILES for ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate is CCOC(=O)c1cccc(Sc2ccncc2)c1N.
What is the InChIKey of ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate?
The InChIKey is PRJIISPYRZIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-18-14(17)11-4-3-5-12(13(11)15)19-10-6-8-16-9-7-10/h3-9H,2,15H2,1H3.
What are the key properties of ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate?
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate has a molecular weight of 274.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate is sourced from PubChem (CID 115547690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).