ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate

C19H20ClN3O4S — CID 2399796

IUPACethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1
InChIInChI=1S/C19H20ClN3O4S/c1-2-27-19(26)23-9-7-22(8-10-23)18(25)13-5-6-14(20)15(12-13)21-17(24)16-4-3-11-28-16/h3-6,11-12H,2,7-10H2,1H3,(H,21,24)
InChIKeyIGRTUCYGENJGNT-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.57
Rot. Bonds4

About ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 2399796) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID2399796
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Nameethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1
InChIInChI=1S/C19H20ClN3O4S/c1-2-27-19(26)23-9-7-22(8-10-23)18(25)13-5-6-14(20)15(12-13)21-17(24)16-4-3-11-28-16/h3-6,11-12H,2,7-10H2,1H3,(H,21,24)
InChIKeyIGRTUCYGENJGNT-UHFFFAOYSA-N
XLogP3.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate (CID 2399796) is ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)CC1.
What is the InChIKey of ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is IGRTUCYGENJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-2-27-19(26)23-9-7-22(8-10-23)18(25)13-5-6-14(20)15(12-13)21-17(24)16-4-3-11-28-16/h3-6,11-12H,2,7-10H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 421.91 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2399796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).