ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

C24H22N2O5S — CID 29378096

IUPACethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C24H22N2O5S/c1-2-30-24(29)22-18(15-7-8-15)14-32-23(22)26-20(27)13-31-21(28)12-11-17-10-9-16-5-3-4-6-19(16)25-17/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,26,27)/b12-11+
InChIKeyHWWWHMDDZKADQT-VAWYXSNFSA-N
MW450.52 g/mol
LogP4.55
Rot. Bonds8

About ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 29378096) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID29378096
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C24H22N2O5S/c1-2-30-24(29)22-18(15-7-8-15)14-32-23(22)26-20(27)13-31-21(28)12-11-17-10-9-16-5-3-4-6-19(16)25-17/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,26,27)/b12-11+
InChIKeyHWWWHMDDZKADQT-VAWYXSNFSA-N
XLogP4.55
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 29378096) is ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is HWWWHMDDZKADQT-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-2-30-24(29)22-18(15-7-8-15)14-32-23(22)26-20(27)13-31-21(28)12-11-17-10-9-16-5-3-4-6-19(16)25-17/h3-6,9-12,14-15H,2,7-8,13H2,1H3,(H,26,27)/b12-11+.
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 29378096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).