ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H35NO5S — CID 4213529

IUPACethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C26H35NO5S/c1-3-31-25(30)22-19-6-4-5-7-20(19)33-24(22)27-23(29)15(2)32-21(28)14-26-11-16-8-17(12-26)10-18(9-16)13-26/h15-18H,3-14H2,1-2H3,(H,27,29)
InChIKeyHEJNKGYVWKUCSV-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.28
Rot. Bonds7

About ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4213529) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4213529
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Nameethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2
InChIInChI=1S/C26H35NO5S/c1-3-31-25(30)22-19-6-4-5-7-20(19)33-24(22)27-23(29)15(2)32-21(28)14-26-11-16-8-17(12-26)10-18(9-16)13-26/h15-18H,3-14H2,1-2H3,(H,27,29)
InChIKeyHEJNKGYVWKUCSV-UHFFFAOYSA-N
XLogP5.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
ethyl 2-[[2-[(5R,7R)-3-bromo-1-adamantyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98121156
ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24631116
ethyl 2-(tricyclo[3.3.1.03,7]nonane-3-carbonylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 68905944
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693553
ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16958764
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-(2-oxatricyclo[3.3.1.13,7]decane-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 68906371
ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454618
ethyl 2-[1-(1-adamantyl)butylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4213529) is ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HEJNKGYVWKUCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-3-31-25(30)22-19-6-4-5-7-20(19)33-24(22)27-23(29)15(2)32-21(28)14-26-11-16-8-17(12-26)10-18(9-16)13-26/h15-18H,3-14H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4213529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).