ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

C26H31N3O5S — CID 2449414

IUPACethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H31N3O5S/c1-4-34-23(31)21-20(18-11-9-16(2)10-12-18)17(3)35-22(21)27-19(30)15-29-24(32)26(28-25(29)33)13-7-5-6-8-14-26/h9-12H,4-8,13-15H2,1-3H3,(H,27,30)(H,28,33)
InChIKeyHERNAOCPNXVNEM-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.79
Rot. Bonds6

About ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2449414) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2449414
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Nameethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H31N3O5S/c1-4-34-23(31)21-20(18-11-9-16(2)10-12-18)17(3)35-22(21)27-19(30)15-29-24(32)26(28-25(29)33)13-7-5-6-8-14-26/h9-12H,4-8,13-15H2,1-3H3,(H,27,30)(H,28,33)
InChIKeyHERNAOCPNXVNEM-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
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'}

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Related Compounds

ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2109826
ethyl 2-[[2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 42898400
ethyl 4-ethyl-2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 55304259
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2430182
ethyl 2-[[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16544998
ethyl (6S)-2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2442701
dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2701763
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-methylphenyl)acetamide
CID 2701811
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-methylphenyl)acetamide
CID 2377118
ethyl 4-ethyl-5-methyl-2-[[2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]thiophene-3-carboxylate
CID 40881144
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 47093728
methyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7639749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2449414) is ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is HERNAOCPNXVNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-4-34-23(31)21-20(18-11-9-16(2)10-12-18)17(3)35-22(21)27-19(30)15-29-24(32)26(28-25(29)33)13-7-5-6-8-14-26/h9-12H,4-8,13-15H2,1-3H3,(H,27,30)(H,28,33).
What are the key properties of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2449414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).