ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid

C21H31N3O11S — CID 45042437

IUPACethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C17H27N3O3S.2C2H2O4/c1-5-19-7-9-20(10-8-19)11-14(21)18-16-15(17(22)23-6-2)12(3)13(4)24-16;2*3-1(4)2(5)6/h5-11H2,1-4H3,(H,18,21);2*(H,3,4)(H,5,6)
InChIKeyWHDUCNRKXXQZOT-UHFFFAOYSA-N
MW533.56 g/mol
LogP0.43
Rot. Bonds6

About ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid

ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid (PubChem CID 45042437) has the molecular formula C21H31N3O11S and a molecular weight of 533.56 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
PubChem CID45042437
Molecular FormulaC21H31N3O11S
Molecular Weight533.56 g/mol
Exact Mass533.17
IUPAC Nameethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
SMILESCCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1C.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C17H27N3O3S.2C2H2O4/c1-5-19-7-9-20(10-8-19)11-14(21)18-16-15(17(22)23-6-2)12(3)13(4)24-16;2*3-1(4)2(5)6/h5-11H2,1-4H3,(H,18,21);2*(H,3,4)(H,5,6)
InChIKeyWHDUCNRKXXQZOT-UHFFFAOYSA-N
XLogP0.43
TPSA211.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid with MolForge

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Related Compounds

methyl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375378
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
propan-2-yl 5-carbamoyl-2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17375376
ethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 86854578
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662
ethyl 4,5-dimethyl-2-[3-(4-methylpiperidin-1-yl)propanoylamino]thiophene-3-carboxylate
CID 2384875
ethyl 2-[[2-(2-hydroxyethylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 652693
diethyl 5-[[2-[4-(2-adamantyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17276194
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
The IUPAC name of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid (CID 45042437) is ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid.
What is the SMILES notation for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
The canonical SMILES for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid is CCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1C.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
The InChIKey is WHDUCNRKXXQZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.2C2H2O4/c1-5-19-7-9-20(10-8-19)11-14(21)18-16-15(17(22)23-6-2)12(3)13(4)24-16;2*3-1(4)2(5)6/h5-11H2,1-4H3,(H,18,21);2*(H,3,4)(H,5,6).
What are the key properties of ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid?
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid has a molecular weight of 533.56 g/mol, XLogP of 0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid is sourced from PubChem (CID 45042437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).