ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate

C21H23NO5S — CID 8587247

IUPACethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C21H23NO5S/c1-3-15-12-16(19(24)26-4-2)18(28-15)22-17(23)13-27-20(25)21(10-11-21)14-8-6-5-7-9-14/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,22,23)
InChIKeyRYMJCQJDBRJUAR-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.70
Rot. Bonds8

About ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 8587247) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID8587247
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C21H23NO5S/c1-3-15-12-16(19(24)26-4-2)18(28-15)22-17(23)13-27-20(25)21(10-11-21)14-8-6-5-7-9-14/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,22,23)
InChIKeyRYMJCQJDBRJUAR-UHFFFAOYSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 8587247) is ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C1(c2ccccc2)CC1.
What is the InChIKey of ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is RYMJCQJDBRJUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-15-12-16(19(24)26-4-2)18(28-15)22-17(23)13-27-20(25)21(10-11-21)14-8-6-5-7-9-14/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-(1-phenylcyclopropanecarbonyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 8587247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).