ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate

C13H14N2O2S — CID 43618250

IUPACethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc2cc(N)ccc2n1
InChIInChI=1S/C13H14N2O2S/c1-2-17-13(16)8-18-12-6-3-9-7-10(14)4-5-11(9)15-12/h3-7H,2,8,14H2,1H3
InChIKeySBWVKKCCPQEAIP-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate

ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate (PubChem CID 43618250) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
PubChem CID43618250
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ccc2cc(N)ccc2n1
InChIInChI=1S/C13H14N2O2S/c1-2-17-13(16)8-18-12-6-3-9-7-10(14)4-5-11(9)15-12/h3-7H,2,8,14H2,1H3
InChIKeySBWVKKCCPQEAIP-UHFFFAOYSA-N
XLogP2.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.47
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 2-(6-aminoquinolin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate (CID 43618250) is ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate is CCOC(=O)CSc1ccc2cc(N)ccc2n1.
What is the InChIKey of ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
The InChIKey is SBWVKKCCPQEAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-17-13(16)8-18-12-6-3-9-7-10(14)4-5-11(9)15-12/h3-7H,2,8,14H2,1H3.
What are the key properties of ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate has a molecular weight of 262.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-aminoquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 43618250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).