8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C27H33N3O3S — CID 55429540

About 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 55429540) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 55429540
• Molecular Formula: C27H33N3O3S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.22
• IUPAC Name: 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3sccc3C1c1ccccc1)C2=O
• InChI: InChI=1S/C27H33N3O3S/c1-26(2,3)19-9-13-27(14-10-19)24(32)30(25(33)28-27)17-22(31)29-15-11-21-20(12-16-34-21)23(29)18-7-5-4-6-8-18/h4-8,12,16,19,23H,9-11,13-15,17H2,1-3H3,(H,28,33)
• InChIKey: JRJYIOBRIZTVMN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 55429540) is 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N1CCc3sccc3C1c1ccccc1)C2=O.

What is the InChIKey of 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is JRJYIOBRIZTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-26(2,3)19-9-13-27(14-10-19)24(32)30(25(33)28-27)17-22(31)29-15-11-21-20(12-16-34-21)23(29)18-7-5-4-6-8-18/h4-8,12,16,19,23H,9-11,13-15,17H2,1-3H3,(H,28,33).

What are the key properties of 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 479.65 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 55429540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).