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

C25H26N4O5S — CID 22198561

IUPACethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H26N4O5S/c1-2-34-25(31)23-21(18-6-4-3-5-7-18)17-35-24(23)26-22(30)16-27-12-14-28(15-13-27)19-8-10-20(11-9-19)29(32)33/h3-11,17H,2,12-16H2,1H3,(H,26,30)
InChIKeyJLIPVLJDAQJZHV-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.26
Rot. Bonds8

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

ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 22198561) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID22198561
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Nameethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H26N4O5S/c1-2-34-25(31)23-21(18-6-4-3-5-7-18)17-35-24(23)26-22(30)16-27-12-14-28(15-13-27)19-8-10-20(11-9-19)29(32)33/h3-11,17H,2,12-16H2,1H3,(H,26,30)
InChIKeyJLIPVLJDAQJZHV-UHFFFAOYSA-N
XLogP4.26
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
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-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
methyl 5-methyl-2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198562
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 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16961526
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 22198561) is ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is JLIPVLJDAQJZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-2-34-25(31)23-21(18-6-4-3-5-7-18)17-35-24(23)26-22(30)16-27-12-14-28(15-13-27)19-8-10-20(11-9-19)29(32)33/h3-11,17H,2,12-16H2,1H3,(H,26,30).
What are the key properties of ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 22198561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).