ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

C22H23N3O5S — CID 2430182

IUPACethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C22H23N3O5S/c1-2-30-19(27)17-15(14-8-4-3-5-9-14)13-31-18(17)23-16(26)12-25-20(28)22(24-21(25)29)10-6-7-11-22/h3-5,8-9,13H,2,6-7,10-12H2,1H3,(H,23,26)(H,24,29)
InChIKeyKXAVKXGQTKXNOI-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 2430182) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID2430182
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Nameethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C22H23N3O5S/c1-2-30-19(27)17-15(14-8-4-3-5-9-14)13-31-18(17)23-16(26)12-25-20(28)22(24-21(25)29)10-6-7-11-22/h3-5,8-9,13H,2,6-7,10-12H2,1H3,(H,23,26)(H,24,29)
InChIKeyKXAVKXGQTKXNOI-UHFFFAOYSA-N
XLogP3.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.39
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 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2109734
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
ethyl 2-[[2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 24534094
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
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 4-phenyl-2-[[2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 112826168
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 4-(4-methoxyphenyl)-2-[[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 43027564
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 2430182) is ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is KXAVKXGQTKXNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-2-30-19(27)17-15(14-8-4-3-5-9-14)13-31-18(17)23-16(26)12-25-20(28)22(24-21(25)29)10-6-7-11-22/h3-5,8-9,13H,2,6-7,10-12H2,1H3,(H,23,26)(H,24,29).
What are the key properties of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.39, 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[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2430182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).