S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate

C21H28N2O3S2 — CID 3484805

IUPACS-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C21H28N2O3S2/c1-16(13-28-17(2)24)20(26)23-11-8-21(15-23)6-9-22(10-7-21)19(25)4-3-18-5-12-27-14-18/h3-5,12,14,16H,6-11,13,15H2,1-2H3
InChIKeyAQCBSBKIOKVAIU-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.52
Rot. Bonds5

About S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate

S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate (PubChem CID 3484805) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate
PubChem CID3484805
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC NameS-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C21H28N2O3S2/c1-16(13-28-17(2)24)20(26)23-11-8-21(15-23)6-9-22(10-7-21)19(25)4-3-18-5-12-27-14-18/h3-5,12,14,16H,6-11,13,15H2,1-2H3
InChIKeyAQCBSBKIOKVAIU-UHFFFAOYSA-N
XLogP3.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate?
The IUPAC name of S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate (CID 3484805) is S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate.
What is the SMILES notation for S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate?
The canonical SMILES for S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate is CC(=O)SCC(C)C(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate?
The InChIKey is AQCBSBKIOKVAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-16(13-28-17(2)24)20(26)23-11-8-21(15-23)6-9-22(10-7-21)19(25)4-3-18-5-12-27-14-18/h3-5,12,14,16H,6-11,13,15H2,1-2H3.
What are the key properties of S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate?
S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate has a molecular weight of 420.60 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-methyl-3-oxo-3-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]propyl] ethanethioate is sourced from PubChem (CID 3484805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).