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

C30H31NO3S2 — CID 156633657

IUPACtert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2cccs2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C30H31NO3S2/c1-29(2,3)34-28(33)25-24(21-13-8-5-9-14-21)30(26(31-25)23-15-10-16-36-23)19-35-18-22(27(30)32)17-20-11-6-4-7-12-20/h4-17,24-26,31H,18-19H2,1-3H3/b22-17+
InChIKeyQRTFKZPNQMEBES-OQKWZONESA-N
MW517.72 g/mol
LogP6.27
Rot. Bonds4

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

tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 156633657) has the molecular formula C30H31NO3S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
PubChem CID156633657
Molecular FormulaC30H31NO3S2
Molecular Weight517.72 g/mol
Exact Mass517.17
IUPAC Nametert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1NC(c2cccs2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1
InChIInChI=1S/C30H31NO3S2/c1-29(2,3)34-28(33)25-24(21-13-8-5-9-14-21)30(26(31-25)23-15-10-16-36-23)19-35-18-22(27(30)32)17-20-11-6-4-7-12-20/h4-17,24-26,31H,18-19H2,1-3H3/b22-17+
InChIKeyQRTFKZPNQMEBES-OQKWZONESA-N
XLogP6.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The IUPAC name of tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate (CID 156633657) is tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is CC(C)(C)OC(=O)C1NC(c2cccs2)C2(CSC/C(=C\c3ccccc3)C2=O)C1c1ccccc1.
What is the InChIKey of tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
The InChIKey is QRTFKZPNQMEBES-OQKWZONESA-N. The full InChI is InChI=1S/C30H31NO3S2/c1-29(2,3)34-28(33)25-24(21-13-8-5-9-14-21)30(26(31-25)23-15-10-16-36-23)19-35-18-22(27(30)32)17-20-11-6-4-7-12-20/h4-17,24-26,31H,18-19H2,1-3H3/b22-17+.
What are the key properties of tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate?
tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 517.72 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-7-benzylidene-6-oxo-4-phenyl-1-thiophen-2-yl-9-thia-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 156633657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).