ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C25H34N2O6S — CID 3968904

IUPACethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1CC
InChIInChI=1S/C25H34N2O6S/c1-4-18-14(3)34-22(21(18)23(30)32-5-2)27-19(28)13-33-20(29)12-26-24(31)25-9-15-6-16(10-25)8-17(7-15)11-25/h15-17H,4-13H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyQKYUNFWAYRODLG-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.61
Rot. Bonds9

About ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 3968904) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID3968904
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Nameethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1CC
InChIInChI=1S/C25H34N2O6S/c1-4-18-14(3)34-22(21(18)23(30)32-5-2)27-19(28)13-33-20(29)12-26-24(31)25-9-15-6-16(10-25)8-17(7-15)11-25/h15-17H,4-13H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyQKYUNFWAYRODLG-UHFFFAOYSA-N
XLogP3.61
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3319911
[2-(methylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3667781
ethyl 2-[[2-[2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 51724113
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-[[2-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 98283156
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034
methyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17277679
ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3878651
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 3968904) is ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)sc(C)c1CC.
What is the InChIKey of ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is QKYUNFWAYRODLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-4-18-14(3)34-22(21(18)23(30)32-5-2)27-19(28)13-33-20(29)12-26-24(31)25-9-15-6-16(10-25)8-17(7-15)11-25/h15-17H,4-13H2,1-3H3,(H,26,31)(H,27,28).
What are the key properties of ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 490.62 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(adamantane-1-carbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 3968904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).