ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C25H27N3O6S — CID 39949516

IUPACethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C25H27N3O6S/c1-3-34-23(32)19-15(2)20(21(31)26-16-9-5-4-6-10-16)35-22(19)27-17(29)14-28-18(30)13-25(24(28)33)11-7-8-12-25/h4-6,9-10H,3,7-8,11-14H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyVSXUJPZLKHMKIA-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.74
Rot. Bonds7

About ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 39949516) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
PubChem CID39949516
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Nameethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C25H27N3O6S/c1-3-34-23(32)19-15(2)20(21(31)26-16-9-5-4-6-10-16)35-22(19)27-17(29)14-28-18(30)13-25(24(28)33)11-7-8-12-25/h4-6,9-10H,3,7-8,11-14H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyVSXUJPZLKHMKIA-UHFFFAOYSA-N
XLogP3.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 154859853
ethyl 2-[11-(1,3-dioxoisoindol-2-yl)undecanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3338728
ethyl 4-methyl-2-[[2-[methyl-(1-methylpiperidin-4-yl)amino]acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 4008008
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 42970658
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693999
ethyl 2-[[2-(3-acetamidophenyl)sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908770
[2-[[3-ethoxycarbonyl-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 1-methyl-2-oxopyridine-4-carboxylate
CID 154858927
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-[[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55639096

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 39949516) is ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)CC3(CCCC3)C2=O)sc(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is VSXUJPZLKHMKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-3-34-23(32)19-15(2)20(21(31)26-16-9-5-4-6-10-16)35-22(19)27-17(29)14-28-18(30)13-25(24(28)33)11-7-8-12-25/h4-6,9-10H,3,7-8,11-14H2,1-2H3,(H,26,31)(H,27,29).
What are the key properties of ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 39949516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).