tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate

C15H18N2O2S — CID 116686764

IUPACtert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc2cc(N)ccc2n1
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)19-14(18)9-20-13-7-4-10-8-11(16)5-6-12(10)17-13/h4-8H,9,16H2,1-3H3
InChIKeyISGPWEWDSRNJCX-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate

tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate (PubChem CID 116686764) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
PubChem CID116686764
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nametert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc2cc(N)ccc2n1
InChIInChI=1S/C15H18N2O2S/c1-15(2,3)19-14(18)9-20-13-7-4-10-8-11(16)5-6-12(10)17-13/h4-8H,9,16H2,1-3H3
InChIKeyISGPWEWDSRNJCX-UHFFFAOYSA-N
XLogP3.25
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.25
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 tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate (CID 116686764) is tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc2cc(N)ccc2n1.
What is the InChIKey of tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
The InChIKey is ISGPWEWDSRNJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-15(2,3)19-14(18)9-20-13-7-4-10-8-11(16)5-6-12(10)17-13/h4-8H,9,16H2,1-3H3.
What are the key properties of tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate?
tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate has a molecular weight of 290.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 116686764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).