ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid

C23H29N3O7S — CID 42913355

IUPACethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O3S.C2H2O4/c1-4-27-21(26)19-17(16-7-5-15(2)6-8-16)14-28-20(19)22-18(25)13-24-11-9-23(3)10-12-24;3-1(4)2(5)6/h5-8,14H,4,9-13H2,1-3H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyOWNCHSCUXHOGME-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid

ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid (PubChem CID 42913355) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
PubChem CID42913355
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC Nameethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27N3O3S.C2H2O4/c1-4-27-21(26)19-17(16-7-5-15(2)6-8-16)14-28-20(19)22-18(25)13-24-11-9-23(3)10-12-24;3-1(4)2(5)6/h5-8,14H,4,9-13H2,1-3H3,(H,22,25);(H,3,4)(H,5,6)
InChIKeyOWNCHSCUXHOGME-UHFFFAOYSA-N
XLogP2.24
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid 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

ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 55680611
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 4-phenyl-2-[[2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 112826168
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012315
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 1276617
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-[[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8717414
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid (CID 42913355) is ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid?
The InChIKey is OWNCHSCUXHOGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S.C2H2O4/c1-4-27-21(26)19-17(16-7-5-15(2)6-8-16)14-28-20(19)22-18(25)13-24-11-9-23(3)10-12-24;3-1(4)2(5)6/h5-8,14H,4,9-13H2,1-3H3,(H,22,25);(H,3,4)(H,5,6).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid?
ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid has a molecular weight of 491.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]thiophene-3-carboxylate;oxalic acid is sourced from PubChem (CID 42913355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).