ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate

C18H25N3O6S — CID 24748029

IUPACethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6S/c1-2-27-17(22)13-28-16-5-4-14(12-15(16)21(24)25)18(23)19-6-3-7-20-8-10-26-11-9-20/h4-5,12H,2-3,6-11,13H2,1H3,(H,19,23)
InChIKeyHBOIYSAQBNDWOD-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.70
Rot. Bonds10

About ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 24748029) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate
PubChem CID24748029
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Nameethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCCN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O6S/c1-2-27-17(22)13-28-16-5-4-14(12-15(16)21(24)25)18(23)19-6-3-7-20-8-10-26-11-9-20/h4-5,12H,2-3,6-11,13H2,1H3,(H,19,23)
InChIKeyHBOIYSAQBNDWOD-UHFFFAOYSA-N
XLogP1.70
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-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-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate (CID 24748029) is ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)NCCCN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is HBOIYSAQBNDWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-2-27-17(22)13-28-16-5-4-14(12-15(16)21(24)25)18(23)19-6-3-7-20-8-10-26-11-9-20/h4-5,12H,2-3,6-11,13H2,1H3,(H,19,23).
What are the key properties of ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 411.48 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-morpholin-4-ylpropylcarbamoyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 24748029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).