[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium

C20H31N2O4S+ — CID 9265081

IUPAC[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]C2CCCCCCC2)sc(C(C)=O)c1C
InChIInChI=1S/C20H30N2O4S/c1-4-26-20(25)17-13(2)18(14(3)23)27-19(17)22-16(24)12-21-15-10-8-6-5-7-9-11-15/h15,21H,4-12H2,1-3H3,(H,22,24)/p+1
InChIKeyHRVWGXMNZBZXTF-UHFFFAOYSA-O
MW395.55 g/mol
LogP3.05
Rot. Bonds7

About [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium

[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium (PubChem CID 9265081) has the molecular formula C20H31N2O4S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
PubChem CID9265081
Molecular FormulaC20H31N2O4S+
Molecular Weight395.55 g/mol
Exact Mass395.20
IUPAC Name[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH2+]C2CCCCCCC2)sc(C(C)=O)c1C
InChIInChI=1S/C20H30N2O4S/c1-4-26-20(25)17-13(2)18(14(3)23)27-19(17)22-16(24)12-21-15-10-8-6-5-7-9-11-15/h15,21H,4-12H2,1-3H3,(H,22,24)/p+1
InChIKeyHRVWGXMNZBZXTF-UHFFFAOYSA-O
XLogP3.05
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium with MolForge

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Related Compounds

ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
2-O-cyclohexyl 4-O-ethyl 5-[(4-methoxy-4-oxobutanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694353
cyclohexyl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7673650

Frequently Asked Questions

What is the IUPAC name of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium?
The IUPAC name of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium (CID 9265081) is [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium.
What is the SMILES notation for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium?
The canonical SMILES for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium is CCOC(=O)c1c(NC(=O)C[NH2+]C2CCCCCCC2)sc(C(C)=O)c1C.
What is the InChIKey of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium?
The InChIKey is HRVWGXMNZBZXTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N2O4S/c1-4-26-20(25)17-13(2)18(14(3)23)27-19(17)22-16(24)12-21-15-10-8-6-5-7-9-11-15/h15,21H,4-12H2,1-3H3,(H,22,24)/p+1.
What are the key properties of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium?
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium has a molecular weight of 395.55 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium is sourced from PubChem (CID 9265081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).