S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate

C33H38N2O3S — CID 102125190

IUPACS-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate
SMILESCC(C)CC(NC(=O)c1ccccc1)C(SC(=O)c1ccccc1)C(/C=C/c1ccccc1)N1CCOCC1
InChIInChI=1S/C33H38N2O3S/c1-25(2)24-29(34-32(36)27-14-8-4-9-15-27)31(39-33(37)28-16-10-5-11-17-28)30(35-20-22-38-23-21-35)19-18-26-12-6-3-7-13-26/h3-19,25,29-31H,20-24H2,1-2H3,(H,34,36)/b19-18+
InChIKeyHNUQECOSKOEFFN-VHEBQXMUSA-N
MW542.75 g/mol
LogP6.19
Rot. Bonds11

About S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate

S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate (PubChem CID 102125190) has the molecular formula C33H38N2O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate
PubChem CID102125190
Molecular FormulaC33H38N2O3S
Molecular Weight542.75 g/mol
Exact Mass542.26
IUPAC NameS-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate
SMILESCC(C)CC(NC(=O)c1ccccc1)C(SC(=O)c1ccccc1)C(/C=C/c1ccccc1)N1CCOCC1
InChIInChI=1S/C33H38N2O3S/c1-25(2)24-29(34-32(36)27-14-8-4-9-15-27)31(39-33(37)28-16-10-5-11-17-28)30(35-20-22-38-23-21-35)19-18-26-12-6-3-7-13-26/h3-19,25,29-31H,20-24H2,1-2H3,(H,34,36)/b19-18+
InChIKeyHNUQECOSKOEFFN-VHEBQXMUSA-N
XLogP6.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate 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 S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate?
The IUPAC name of S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate (CID 102125190) is S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate.
What is the SMILES notation for S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate?
The canonical SMILES for S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate is CC(C)CC(NC(=O)c1ccccc1)C(SC(=O)c1ccccc1)C(/C=C/c1ccccc1)N1CCOCC1.
What is the InChIKey of S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate?
The InChIKey is HNUQECOSKOEFFN-VHEBQXMUSA-N. The full InChI is InChI=1S/C33H38N2O3S/c1-25(2)24-29(34-32(36)27-14-8-4-9-15-27)31(39-33(37)28-16-10-5-11-17-28)30(35-20-22-38-23-21-35)19-18-26-12-6-3-7-13-26/h3-19,25,29-31H,20-24H2,1-2H3,(H,34,36)/b19-18+.
What are the key properties of S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate?
S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate has a molecular weight of 542.75 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate is sourced from PubChem (CID 102125190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).