ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H26ClN3O3S — CID 1443653

IUPACethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C)c1C
InChIInChI=1S/C21H26ClN3O3S/c1-4-28-21(27)19-14(2)15(3)29-20(19)23-18(26)13-24-9-11-25(12-10-24)17-7-5-16(22)6-8-17/h5-8H,4,9-13H2,1-3H3,(H,23,26)
InChIKeyNEFWGCNXGUQZPC-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1443653) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1443653
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C)c1C
InChIInChI=1S/C21H26ClN3O3S/c1-4-28-21(27)19-14(2)15(3)29-20(19)23-18(26)13-24-9-11-25(12-10-24)17-7-5-16(22)6-8-17/h5-8H,4,9-13H2,1-3H3,(H,23,26)
InChIKeyNEFWGCNXGUQZPC-UHFFFAOYSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-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 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1443653) is ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NEFWGCNXGUQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-4-28-21(27)19-14(2)15(3)29-20(19)23-18(26)13-24-9-11-25(12-10-24)17-7-5-16(22)6-8-17/h5-8H,4,9-13H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 435.98 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1443653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).