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

C26H31N3O5S — CID 2486500

IUPACethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H31N3O5S/c1-5-34-23(31)21-20(18-8-6-15(2)7-9-18)17(4)35-22(21)27-19(30)14-29-24(32)26(28-25(29)33)12-10-16(3)11-13-26/h6-9,16H,5,10-14H2,1-4H3,(H,27,30)(H,28,33)
InChIKeyQFKHINRZMMVDBT-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.65
Rot. Bonds6

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

ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2486500) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2486500
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Nameethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H31N3O5S/c1-5-34-23(31)21-20(18-8-6-15(2)7-9-18)17(4)35-22(21)27-19(30)14-29-24(32)26(28-25(29)33)12-10-16(3)11-13-26/h6-9,16H,5,10-14H2,1-4H3,(H,27,30)(H,28,33)
InChIKeyQFKHINRZMMVDBT-UHFFFAOYSA-N
XLogP4.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)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 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2486500) is ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is QFKHINRZMMVDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-5-34-23(31)21-20(18-8-6-15(2)7-9-18)17(4)35-22(21)27-19(30)14-29-24(32)26(28-25(29)33)12-10-16(3)11-13-26/h6-9,16H,5,10-14H2,1-4H3,(H,27,30)(H,28,33).
What are the key properties of ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2486500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).