tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

C34H37NO3S — CID 156633663

IUPACtert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCc1cccc(/C=C2\CSCC3(C2=O)C(c2ccccc2)NC(C(=O)OC(C)(C)C)C3c2cccc(C)c2)c1
InChIInChI=1S/C34H37NO3S/c1-22-11-9-13-24(17-22)19-27-20-39-21-34(31(27)36)28(26-16-10-12-23(2)18-26)29(32(37)38-33(3,4)5)35-30(34)25-14-7-6-8-15-25/h6-19,28-30,35H,20-21H2,1-5H3/b27-19+
InChIKeyQZISXCUBXXVBDV-ZXVVBBHZSA-N
MW539.74 g/mol
LogP6.83
Rot. Bonds4

About tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate

tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633663) has the molecular formula C34H37NO3S and a molecular weight of 539.74 g/mol. Its IUPAC name is tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633663
Molecular FormulaC34H37NO3S
Molecular Weight539.74 g/mol
Exact Mass539.25
IUPAC Nametert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCc1cccc(/C=C2\CSCC3(C2=O)C(c2ccccc2)NC(C(=O)OC(C)(C)C)C3c2cccc(C)c2)c1
InChIInChI=1S/C34H37NO3S/c1-22-11-9-13-24(17-22)19-27-20-39-21-34(31(27)36)28(26-16-10-12-23(2)18-26)29(32(37)38-33(3,4)5)35-30(34)25-14-7-6-8-15-25/h6-19,28-30,35H,20-21H2,1-5H3/b27-19+
InChIKeyQZISXCUBXXVBDV-ZXVVBBHZSA-N
XLogP6.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633663) is tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is Cc1cccc(/C=C2\CSCC3(C2=O)C(c2ccccc2)NC(C(=O)OC(C)(C)C)C3c2cccc(C)c2)c1.
What is the InChIKey of tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is QZISXCUBXXVBDV-ZXVVBBHZSA-N. The full InChI is InChI=1S/C34H37NO3S/c1-22-11-9-13-24(17-22)19-27-20-39-21-34(31(27)36)28(26-16-10-12-23(2)18-26)29(32(37)38-33(3,4)5)35-30(34)25-14-7-6-8-15-25/h6-19,28-30,35H,20-21H2,1-5H3/b27-19+.
What are the key properties of tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 539.74 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-4-(3-methylphenyl)-7-[(3-methylphenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).