methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C26H27Cl2N3O3S — CID 22194853

IUPACmethyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H27Cl2N3O3S/c1-17-23(18-6-4-3-5-7-18)24(26(33)34-2)25(35-17)29-22(32)16-31-12-10-30(11-13-31)15-19-8-9-20(27)14-21(19)28/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,32)
InChIKeyGTSCFEUXHHNVFG-UHFFFAOYSA-N
MW532.49 g/mol
LogP5.57
Rot. Bonds7

About methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 22194853) has the molecular formula C26H27Cl2N3O3S and a molecular weight of 532.49 g/mol. Its IUPAC name is methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID22194853
Molecular FormulaC26H27Cl2N3O3S
Molecular Weight532.49 g/mol
Exact Mass531.12
IUPAC Namemethyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H27Cl2N3O3S/c1-17-23(18-6-4-3-5-7-18)24(26(33)34-2)25(35-17)29-22(32)16-31-12-10-30(11-13-31)15-19-8-9-20(27)14-21(19)28/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,32)
InChIKeyGTSCFEUXHHNVFG-UHFFFAOYSA-N
XLogP5.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-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

Related Compounds

methyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194480
methyl 2-[[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194662
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-carbamoyl-2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17279861
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199110
methyl 2-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22193922
methyl 2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22199568
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562
methyl 5-carbamoyl-2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17381544
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22196822
ethyl 5-methyl-4-phenyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 27158130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 22194853) is methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is GTSCFEUXHHNVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3S/c1-17-23(18-6-4-3-5-7-18)24(26(33)34-2)25(35-17)29-22(32)16-31-12-10-30(11-13-31)15-19-8-9-20(27)14-21(19)28/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,32).
What are the key properties of methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 532.49 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22194853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).