ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate

C24H30N2O6S2 — CID 3812321

IUPACethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C24H30N2O6S2/c1-4-31-23(28)21-17(2)32-18(3)22(21)34(29,30)26-13-10-24(16-26)8-11-25(12-9-24)20(27)6-5-19-7-14-33-15-19/h5-7,14-15H,4,8-13,16H2,1-3H3
InChIKeyOZFKAMMJXGXTGL-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.85
Rot. Bonds6

About ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate

ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate (PubChem CID 3812321) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
PubChem CID3812321
Molecular FormulaC24H30N2O6S2
Molecular Weight506.65 g/mol
Exact Mass506.15
IUPAC Nameethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1
InChIInChI=1S/C24H30N2O6S2/c1-4-31-23(28)21-17(2)32-18(3)22(21)34(29,30)26-13-10-24(16-26)8-11-25(12-9-24)20(27)6-5-19-7-14-33-15-19/h5-7,14-15H,4,8-13,16H2,1-3H3
InChIKeyOZFKAMMJXGXTGL-UHFFFAOYSA-N
XLogP3.85
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate (CID 3812321) is ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate is CCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCC2(CCN(C(=O)C=Cc3ccsc3)CC2)C1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
The InChIKey is OZFKAMMJXGXTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-4-31-23(28)21-17(2)32-18(3)22(21)34(29,30)26-13-10-24(16-26)8-11-25(12-9-24)20(27)6-5-19-7-14-33-15-19/h5-7,14-15H,4,8-13,16H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate?
ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decan-2-yl]sulfonyl]furan-3-carboxylate is sourced from PubChem (CID 3812321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).