dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H25N3O7S — CID 2701763

IUPACdimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C(=O)OC)c1C
InChIInChI=1S/C20H25N3O7S/c1-11-13(16(25)29-2)15(31-14(11)17(26)30-3)21-12(24)10-23-18(27)20(22-19(23)28)8-6-4-5-7-9-20/h4-10H2,1-3H3,(H,21,24)(H,22,28)
InChIKeyGPNTWTFFTJEIHZ-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.21
Rot. Bonds5

About dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2701763) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2701763
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Namedimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C(=O)OC)c1C
InChIInChI=1S/C20H25N3O7S/c1-11-13(16(25)29-2)15(31-14(11)17(26)30-3)21-12(24)10-23-18(27)20(22-19(23)28)8-6-4-5-7-9-20/h4-10H2,1-3H3,(H,21,24)(H,22,28)
InChIKeyGPNTWTFFTJEIHZ-UHFFFAOYSA-N
XLogP2.21
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2454062
methyl 4-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]benzoate
CID 7240794
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
methyl 2-[[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38867882
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
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-methoxyphenyl)acetamide
CID 2708830
methyl 5-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17396231
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
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2701763) is dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GPNTWTFFTJEIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-11-13(16(25)29-2)15(31-14(11)17(26)30-3)21-12(24)10-23-18(27)20(22-19(23)28)8-6-4-5-7-9-20/h4-10H2,1-3H3,(H,21,24)(H,22,28).
What are the key properties of dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 451.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2701763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).