ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate

C21H29N3O5S — CID 24979143

IUPACethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1CC
InChIInChI=1S/C21H29N3O5S/c1-5-14-13(4)30-17(16(14)18(26)29-6-2)22-15(25)11-24-19(27)21(23-20(24)28)9-7-12(3)8-10-21/h12H,5-11H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyWSIJSZVLGHLSJM-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.23
Rot. Bonds6

About ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 24979143) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID24979143
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nameethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1CC
InChIInChI=1S/C21H29N3O5S/c1-5-14-13(4)30-17(16(14)18(26)29-6-2)22-15(25)11-24-19(27)21(23-20(24)28)9-7-12(3)8-10-21/h12H,5-11H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyWSIJSZVLGHLSJM-UHFFFAOYSA-N
XLogP3.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-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 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 24979143) is ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is WSIJSZVLGHLSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-5-14-13(4)30-17(16(14)18(26)29-6-2)22-15(25)11-24-19(27)21(23-20(24)28)9-7-12(3)8-10-21/h12H,5-11H2,1-4H3,(H,22,25)(H,23,28).
What are the key properties of ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24979143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).