ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate

C13H23NO3S — CID 51072347

IUPACethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NC1CCCCCC1
InChIInChI=1S/C13H23NO3S/c1-2-17-13(16)10-18-9-12(15)14-11-7-5-3-4-6-8-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyWIYTUJFKMTVIQF-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate (PubChem CID 51072347) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate
PubChem CID51072347
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)NC1CCCCCC1
InChIInChI=1S/C13H23NO3S/c1-2-17-13(16)10-18-9-12(15)14-11-7-5-3-4-6-8-11/h11H,2-10H2,1H3,(H,14,15)
InChIKeyWIYTUJFKMTVIQF-UHFFFAOYSA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate (CID 51072347) is ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)NC1CCCCCC1.
What is the InChIKey of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WIYTUJFKMTVIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-2-17-13(16)10-18-9-12(15)14-11-7-5-3-4-6-8-11/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate has a molecular weight of 273.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 51072347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).