tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate

C24H27NO2S — CID 11850858

IUPACtert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=CC2(C=C1c1cccs1)CCCC2
InChIInChI=1S/C24H27NO2S/c1-23(2,3)27-22(26)25-19(18-10-5-4-6-11-18)16-24(13-7-8-14-24)17-20(25)21-12-9-15-28-21/h4-6,9-12,15-17H,7-8,13-14H2,1-3H3
InChIKeyMYULYQDFGVNXOV-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.94
Rot. Bonds2

About tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate

tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate (PubChem CID 11850858) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
PubChem CID11850858
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Nametert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=CC2(C=C1c1cccs1)CCCC2
InChIInChI=1S/C24H27NO2S/c1-23(2,3)27-22(26)25-19(18-10-5-4-6-11-18)16-24(13-7-8-14-24)17-20(25)21-12-9-15-28-21/h4-6,9-12,15-17H,7-8,13-14H2,1-3H3
InChIKeyMYULYQDFGVNXOV-UHFFFAOYSA-N
XLogP6.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate?
The IUPAC name of tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate (CID 11850858) is tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate.
What is the SMILES notation for tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate?
The canonical SMILES for tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)=CC2(C=C1c1cccs1)CCCC2.
What is the InChIKey of tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate?
The InChIKey is MYULYQDFGVNXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-23(2,3)27-22(26)25-19(18-10-5-4-6-11-18)16-24(13-7-8-14-24)17-20(25)21-12-9-15-28-21/h4-6,9-12,15-17H,7-8,13-14H2,1-3H3.
What are the key properties of tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate?
tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate is sourced from PubChem (CID 11850858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).