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

C25H26ClN3O3S — CID 22198469

IUPACethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN3O3S/c1-2-32-25(31)23-21(18-6-4-3-5-7-18)17-33-24(23)27-22(30)16-28-12-14-29(15-13-28)20-10-8-19(26)9-11-20/h3-11,17H,2,12-16H2,1H3,(H,27,30)
InChIKeyHLCKUWSJICCBSB-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.01
Rot. Bonds7

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

ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22198469) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22198469
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Nameethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN3O3S/c1-2-32-25(31)23-21(18-6-4-3-5-7-18)17-33-24(23)27-22(30)16-28-12-14-29(15-13-28)20-10-8-19(26)9-11-20/h3-11,17H,2,12-16H2,1H3,(H,27,30)
InChIKeyHLCKUWSJICCBSB-UHFFFAOYSA-N
XLogP5.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
methyl 4-(4-chlorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22198626
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
ethyl 4-phenyl-2-[[2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 112826168
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
CID 42913355
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22198469) is ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is HLCKUWSJICCBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-2-32-25(31)23-21(18-6-4-3-5-7-18)17-33-24(23)27-22(30)16-28-12-14-29(15-13-28)20-10-8-19(26)9-11-20/h3-11,17H,2,12-16H2,1H3,(H,27,30).
What are the key properties of ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 484.02 g/mol, XLogP of 5.01, 7 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-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22198469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).