ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate

C17H23N3O6S — CID 23857579

IUPACethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6S/c1-2-26-16(21)12-27-15-4-3-13(11-14(15)20(23)24)17(22)18-5-6-19-7-9-25-10-8-19/h3-4,11H,2,5-10,12H2,1H3,(H,18,22)
InChIKeyKNIYGWAZRXNJOJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.31
Rot. Bonds9

About ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 23857579) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate
PubChem CID23857579
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Nameethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6S/c1-2-26-16(21)12-27-15-4-3-13(11-14(15)20(23)24)17(22)18-5-6-19-7-9-25-10-8-19/h3-4,11H,2,5-10,12H2,1H3,(H,18,22)
InChIKeyKNIYGWAZRXNJOJ-UHFFFAOYSA-N
XLogP1.31
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]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-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate (CID 23857579) is ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is KNIYGWAZRXNJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-2-26-16(21)12-27-15-4-3-13(11-14(15)20(23)24)17(22)18-5-6-19-7-9-25-10-8-19/h3-4,11H,2,5-10,12H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 397.45 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-morpholin-4-ylethylcarbamoyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 23857579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).