ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate

C26H34N2O3S — CID 5055856

IUPACethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C26H34N2O3S/c1-6-31-24(30)22-20(18-9-7-17(2)8-10-18)14-32-23(22)27-21(29)13-28-16-26(5)12-19(28)11-25(3,4)15-26/h7-10,14,19H,6,11-13,15-16H2,1-5H3,(H,27,29)
InChIKeyYQKWRSYPWSMWEM-UHFFFAOYSA-N
MW454.64 g/mol
LogP5.74
Rot. Bonds6

About ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 5055856) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID5055856
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C26H34N2O3S/c1-6-31-24(30)22-20(18-9-7-17(2)8-10-18)14-32-23(22)27-21(29)13-28-16-26(5)12-19(28)11-25(3,4)15-26/h7-10,14,19H,6,11-13,15-16H2,1-5H3,(H,27,29)
InChIKeyYQKWRSYPWSMWEM-UHFFFAOYSA-N
XLogP5.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7434928
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2109734
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 28985089
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 2-(3-cyclohexylpropanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693110

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate (CID 5055856) is ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YQKWRSYPWSMWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-6-31-24(30)22-20(18-9-7-17(2)8-10-18)14-32-23(22)27-21(29)13-28-16-26(5)12-19(28)11-25(3,4)15-26/h7-10,14,19H,6,11-13,15-16H2,1-5H3,(H,27,29).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 454.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5055856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).