ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate

C21H37NO4S — CID 154476249

IUPACethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate
SMILESCCOC(=O)CC/C=C/CC(NCCC(O)C1CCCCC1)C(=S)OCC
InChIInChI=1S/C21H37NO4S/c1-3-25-20(24)14-10-6-9-13-18(21(27)26-4-2)22-16-15-19(23)17-11-7-5-8-12-17/h6,9,17-19,22-23H,3-5,7-8,10-16H2,1-2H3/b9-6+
InChIKeyFDRBRIAYFXLQKR-RMKNXTFCSA-N
MW399.60 g/mol
LogP3.93
Rot. Bonds13

About ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate

ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate (PubChem CID 154476249) has the molecular formula C21H37NO4S and a molecular weight of 399.60 g/mol. Its IUPAC name is ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate
PubChem CID154476249
Molecular FormulaC21H37NO4S
Molecular Weight399.60 g/mol
Exact Mass399.24
IUPAC Nameethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate
SMILESCCOC(=O)CC/C=C/CC(NCCC(O)C1CCCCC1)C(=S)OCC
InChIInChI=1S/C21H37NO4S/c1-3-25-20(24)14-10-6-9-13-18(21(27)26-4-2)22-16-15-19(23)17-11-7-5-8-12-17/h6,9,17-19,22-23H,3-5,7-8,10-16H2,1-2H3/b9-6+
InChIKeyFDRBRIAYFXLQKR-RMKNXTFCSA-N
XLogP3.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate 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 (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate?
The IUPAC name of ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate (CID 154476249) is ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate.
What is the SMILES notation for ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate?
The canonical SMILES for ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate is CCOC(=O)CC/C=C/CC(NCCC(O)C1CCCCC1)C(=S)OCC.
What is the InChIKey of ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate?
The InChIKey is FDRBRIAYFXLQKR-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H37NO4S/c1-3-25-20(24)14-10-6-9-13-18(21(27)26-4-2)22-16-15-19(23)17-11-7-5-8-12-17/h6,9,17-19,22-23H,3-5,7-8,10-16H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate?
ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate has a molecular weight of 399.60 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[(3-cyclohexyl-3-hydroxypropyl)amino]-8-ethoxy-8-sulfanylideneoct-4-enoate is sourced from PubChem (CID 154476249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).