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

C25H34N2O6S — CID 3878651

IUPACethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C25H34N2O6S/c1-5-32-24(31)20-14(2)21(23(30)27(3)4)34-22(20)26-18(28)13-33-19(29)12-25-9-15-6-16(10-25)8-17(7-15)11-25/h15-17H,5-13H2,1-4H3,(H,26,28)
InChIKeyAMGMMXOQHZXNSA-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.02
Rot. Bonds8

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

ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 3878651) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID3878651
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Nameethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C25H34N2O6S/c1-5-32-24(31)20-14(2)21(23(30)27(3)4)34-22(20)26-18(28)13-33-19(29)12-25-9-15-6-16(10-25)8-17(7-15)11-25/h15-17H,5-13H2,1-4H3,(H,26,28)
InChIKeyAMGMMXOQHZXNSA-UHFFFAOYSA-N
XLogP4.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2640489
ethyl 5-(dimethylcarbamoyl)-2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2429200
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2647713
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3925553
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 2-[[2-(2,5-dichlorobenzoyl)oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3310311
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 3878651) is ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is AMGMMXOQHZXNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-5-32-24(31)20-14(2)21(23(30)27(3)4)34-22(20)26-18(28)13-33-19(29)12-25-9-15-6-16(10-25)8-17(7-15)11-25/h15-17H,5-13H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 490.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3878651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).