ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H33NO5S — CID 3883472

IUPACethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)sc(C)c1C
InChIInChI=1S/C22H33NO5S/c1-7-27-21(26)18-13(2)14(3)29-19(18)23-17(24)12-28-20(25)15-8-10-16(11-9-15)22(4,5)6/h15-16H,7-12H2,1-6H3,(H,23,24)
InChIKeyHBRNEHUSXGYMOF-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3883472) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3883472
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Nameethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)sc(C)c1C
InChIInChI=1S/C22H33NO5S/c1-7-27-21(26)18-13(2)14(3)29-19(18)23-17(24)12-28-20(25)15-8-10-16(11-9-15)22(4,5)6/h15-16H,7-12H2,1-6H3,(H,23,24)
InChIKeyHBRNEHUSXGYMOF-UHFFFAOYSA-N
XLogP4.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(3-cyclohexylpropanoyloxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3275238
ethyl 2-[(2-cyclobutylacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 103714168
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7932256
ethyl 4,5-dimethyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628942
ethyl 4,5-dimethyl-2-[(2-propan-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 47423553
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 17423220
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684369
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3428519
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684223
ethyl 2-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2415932
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3883472) is ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HBRNEHUSXGYMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-7-27-21(26)18-13(2)14(3)29-19(18)23-17(24)12-28-20(25)15-8-10-16(11-9-15)22(4,5)6/h15-16H,7-12H2,1-6H3,(H,23,24).
What are the key properties of ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-tert-butylcyclohexanecarbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).