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

C14H14N2O2S — CID 82795766

IUPACethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2ccccn2)c1
InChIInChI=1S/C14H14N2O2S/c1-2-18-14(17)10-6-7-11(15)12(9-10)19-13-5-3-4-8-16-13/h3-9H,2,15H2,1H3
InChIKeyGKDXQIOCYMLGHP-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.99
Rot. Bonds4

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

ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate (PubChem CID 82795766) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
PubChem CID82795766
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Nameethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2ccccn2)c1
InChIInChI=1S/C14H14N2O2S/c1-2-18-14(17)10-6-7-11(15)12(9-10)19-13-5-3-4-8-16-13/h3-9H,2,15H2,1H3
InChIKeyGKDXQIOCYMLGHP-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate?
The IUPAC name of ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate (CID 82795766) is ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate.
What is the SMILES notation for ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate?
The canonical SMILES for ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate is CCOC(=O)c1ccc(N)c(Sc2ccccn2)c1.
What is the InChIKey of ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate?
The InChIKey is GKDXQIOCYMLGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-18-14(17)10-6-7-11(15)12(9-10)19-13-5-3-4-8-16-13/h3-9H,2,15H2,1H3.
What are the key properties of ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate?
ethyl 4-amino-3-pyridin-2-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 4-amino-3-pyridin-2-ylsulfanylbenzoate is sourced from PubChem (CID 82795766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).