ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

C26H32N2O3S — CID 22194358

IUPACethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32N2O3S/c1-3-31-25(30)23-21(20-7-5-4-6-8-20)16-32-24(23)27-22(29)15-28(2)26-12-17-9-18(13-26)11-19(10-17)14-26/h4-8,16-19H,3,9-15H2,1-2H3,(H,27,29)
InChIKeyCPICXUVJRPGTBX-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.43
Rot. Bonds7

About ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22194358) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22194358
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Nameethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H32N2O3S/c1-3-31-25(30)23-21(20-7-5-4-6-8-20)16-32-24(23)27-22(29)15-28(2)26-12-17-9-18(13-26)11-19(10-17)14-26/h4-8,16-19H,3,9-15H2,1-2H3,(H,27,29)
InChIKeyCPICXUVJRPGTBX-UHFFFAOYSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22194358) is ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is CPICXUVJRPGTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-31-25(30)23-21(20-7-5-4-6-8-20)16-32-24(23)27-22(29)15-28(2)26-12-17-9-18(13-26)11-19(10-17)14-26/h4-8,16-19H,3,9-15H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 452.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22194358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).