ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C19H25NO5S — CID 7932221

IUPACethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C19H25NO5S/c1-4-24-19(23)14-10-15(12(2)3)26-17(14)20-16(21)11-25-18(22)13-8-6-5-7-9-13/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyODIJUSPFJQNHHQ-CYBMUJFWSA-N
MW379.48 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 7932221) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID7932221
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Nameethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C19H25NO5S/c1-4-24-19(23)14-10-15(12(2)3)26-17(14)20-16(21)11-25-18(22)13-8-6-5-7-9-13/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyODIJUSPFJQNHHQ-CYBMUJFWSA-N
XLogP3.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3642795
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
methyl 1-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8741646
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7932256
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053783
ethyl 5-propan-2-yl-2-[[2-[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 5027538
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7916277
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2645491
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351
ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 7932221) is ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is ODIJUSPFJQNHHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-4-24-19(23)14-10-15(12(2)3)26-17(14)20-16(21)11-25-18(22)13-8-6-5-7-9-13/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 7932221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).