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

C37H38N2O3S — CID 102125189

IUPACS-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate
SMILESO=C(NC(CCc1ccccc1)C(SC(=O)c1ccccc1)C(/C=C/c1ccccc1)N1CCOCC1)c1ccccc1
InChIInChI=1S/C37H38N2O3S/c40-36(31-17-9-3-10-18-31)38-33(23-21-29-13-5-1-6-14-29)35(43-37(41)32-19-11-4-12-20-32)34(39-25-27-42-28-26-39)24-22-30-15-7-2-8-16-30/h1-20,22,24,33-35H,21,23,25-28H2,(H,38,40)/b24-22+
InChIKeyVWGKUQFMJODAMB-ZNTNEXAZSA-N
MW590.79 g/mol
LogP6.77
Rot. Bonds12

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

S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate (PubChem CID 102125189) has the molecular formula C37H38N2O3S and a molecular weight of 590.79 g/mol. Its IUPAC name is S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate
PubChem CID102125189
Molecular FormulaC37H38N2O3S
Molecular Weight590.79 g/mol
Exact Mass590.26
IUPAC NameS-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate
SMILESO=C(NC(CCc1ccccc1)C(SC(=O)c1ccccc1)C(/C=C/c1ccccc1)N1CCOCC1)c1ccccc1
InChIInChI=1S/C37H38N2O3S/c40-36(31-17-9-3-10-18-31)38-33(23-21-29-13-5-1-6-14-29)35(43-37(41)32-19-11-4-12-20-32)34(39-25-27-42-28-26-39)24-22-30-15-7-2-8-16-30/h1-20,22,24,33-35H,21,23,25-28H2,(H,38,40)/b24-22+
InChIKeyVWGKUQFMJODAMB-ZNTNEXAZSA-N
XLogP6.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate with MolForge

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Launch Full Analysis

Related Compounds

S-[(E)-5-benzamido-7-methyl-3-morpholin-4-yl-1-phenyloct-1-en-4-yl] benzenecarbothioate
CID 102125190
2-morpholin-4-yl-4-phenylbut-3-enoic acid
CID 57367845
4-[(E)-4-phenylbut-3-en-2-yl]morpholine
CID 101488129
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
4-[(E)-1-diethoxyphosphoryl-3-phenylprop-2-enyl]morpholine
CID 11198557
ethyl 3-morpholin-4-yl-5-phenylpentanoate
CID 64528218
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
N-[(2S)-1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880086
N-(1-morpholin-4-yl-1-oxo-4-phenylbutan-2-yl)-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686016
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479
2-chloro-1-morpholin-4-yl-4-phenylbutan-1-one
CID 62880416

Frequently Asked Questions

What is the IUPAC name of S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate?
The IUPAC name of S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate (CID 102125189) is S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate.
What is the SMILES notation for S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate?
The canonical SMILES for S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate is O=C(NC(CCc1ccccc1)C(SC(=O)c1ccccc1)C(/C=C/c1ccccc1)N1CCOCC1)c1ccccc1.
What is the InChIKey of S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate?
The InChIKey is VWGKUQFMJODAMB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C37H38N2O3S/c40-36(31-17-9-3-10-18-31)38-33(23-21-29-13-5-1-6-14-29)35(43-37(41)32-19-11-4-12-20-32)34(39-25-27-42-28-26-39)24-22-30-15-7-2-8-16-30/h1-20,22,24,33-35H,21,23,25-28H2,(H,38,40)/b24-22+.
What are the key properties of S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate?
S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate has a molecular weight of 590.79 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-5-benzamido-3-morpholin-4-yl-1,7-diphenylhept-1-en-4-yl] benzenecarbothioate is sourced from PubChem (CID 102125189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).