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

C25H29N3O5S — CID 2449412

IUPACethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H29N3O5S/c1-4-33-22(30)20-19(17-10-8-15(2)9-11-17)16(3)34-21(20)26-18(29)14-28-23(31)25(27-24(28)32)12-6-5-7-13-25/h8-11H,4-7,12-14H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyCMPXSNKKDXWPMC-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.40
Rot. Bonds6

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

ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2449412) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2449412
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nameethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H29N3O5S/c1-4-33-22(30)20-19(17-10-8-15(2)9-11-17)16(3)34-21(20)26-18(29)14-28-23(31)25(27-24(28)32)12-6-5-7-13-25/h8-11H,4-7,12-14H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyCMPXSNKKDXWPMC-UHFFFAOYSA-N
XLogP4.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.40
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-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 1186340
ethyl 5'-[(N,N-diethylglycyl)amino]-2,3'-bithiophene-4'-carboxylate
CID 1251215
3-Thiophenecarboxylic acid, 2-((4-morpholinylacetyl)amino)-4-phenyl-, ethyl ester
CID 100701
4-(4-Methylphenyl)-2-[[3-(4-morpholinyl)-1-oxopropyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 1184248
ethyl 4,5-dimethyl-2-({[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1189795
2-[[2-(4-Morpholinyl)-1-oxoethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid methyl ester
CID 1189893
ethyl 2-{[(2E)-3-(4-methylphenyl)prop-2-enoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1663789
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-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-4-(4-fluorophenyl)-3-thiophenecarboxylate
CID 2132388
methyl 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}-5-phenyl-3-thiophenecarboxylate
CID 2175085
Ethyl 4,5-dimethyl-2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2415376
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-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[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2449412) is ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-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[4.5]decan-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[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is CMPXSNKKDXWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-33-22(30)20-19(17-10-8-15(2)9-11-17)16(3)34-21(20)26-18(29)14-28-23(31)25(27-24(28)32)12-6-5-7-13-25/h8-11H,4-7,12-14H2,1-3H3,(H,26,29)(H,27,32).
What are the key properties of ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 4.40, 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[4.5]decan-3-yl)acetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).