ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate

C19H21N3O4S2 — CID 5347324

IUPACethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O4S2/c1-2-26-19(25)22-9-7-21(8-10-22)18(24)15(13-14-5-3-11-27-14)20-17(23)16-6-4-12-28-16/h3-6,11-13H,2,7-10H2,1H3,(H,20,23)/b15-13+
InChIKeyKNUSMJYHWQXBCI-FYWRMAATSA-N
MW419.53 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate (PubChem CID 5347324) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
PubChem CID5347324
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Nameethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O4S2/c1-2-26-19(25)22-9-7-21(8-10-22)18(24)15(13-14-5-3-11-27-14)20-17(23)16-6-4-12-28-16/h3-6,11-13H,2,7-10H2,1H3,(H,20,23)/b15-13+
InChIKeyKNUSMJYHWQXBCI-FYWRMAATSA-N
XLogP2.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate (CID 5347324) is ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C(=C\c2cccs2)NC(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is KNUSMJYHWQXBCI-FYWRMAATSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-2-26-19(25)22-9-7-21(8-10-22)18(24)15(13-14-5-3-11-27-14)20-17(23)16-6-4-12-28-16/h3-6,11-13H,2,7-10H2,1H3,(H,20,23)/b15-13+.
What are the key properties of ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(thiophene-2-carbonylamino)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 5347324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).