dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C21H24ClN3O5S — CID 5024343

IUPACdimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C21H24ClN3O5S/c1-13-17(20(27)29-2)19(31-18(13)21(28)30-3)23-16(26)12-24-7-9-25(10-8-24)15-6-4-5-14(22)11-15/h4-6,11H,7-10,12H2,1-3H3,(H,23,26)
InChIKeyIDOCTFYUFICYQR-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.04
Rot. Bonds6

About dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 5024343) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID5024343
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Namedimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C21H24ClN3O5S/c1-13-17(20(27)29-2)19(31-18(13)21(28)30-3)23-16(26)12-24-7-9-25(10-8-24)15-6-4-5-14(22)11-15/h4-6,11H,7-10,12H2,1-3H3,(H,23,26)
InChIKeyIDOCTFYUFICYQR-UHFFFAOYSA-N
XLogP3.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Methyl 2amino5[(3chloro4methylphenyl)carbamoyl]4methylthiophene3carboxylate (Inh 7)
CID 808903
methyl 2-(acetylamino)-4-methyl-5-(N-phenylcarbamoyl)thiophene-3-carboxylate
CID 846267
Methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[2-(thiophen-2-YL)acetamido]thiophene-3-carboxylate
CID 1071067
5-[Anilino(oxo)methyl]-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxylic acid methyl ester
CID 829010
ethyl 2-[(4-chlorophenyl)carbamothioylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 1550527
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(N-methylanilino)acetyl]amino]thiophene-3-carboxylate
CID 2534877
Methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2570166
Ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 3921189
Ethyl 4-methyl-2-[[2-[methyl-(1-methylpiperidin-4-yl)amino]acetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 4008008
Ethyl 2-amino-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 698637
2-{2-[4-(4-Chloro-phenyl)-piperazin-1-yl]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 1443653
Methyl 2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2161429

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 5024343) is dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IDOCTFYUFICYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-13-17(20(27)29-2)19(31-18(13)21(28)30-3)23-16(26)12-24-7-9-25(10-8-24)15-6-4-5-14(22)11-15/h4-6,11H,7-10,12H2,1-3H3,(H,23,26).
What are the key properties of dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 465.96 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 5024343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).