methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate

C17H25N3O4S — CID 53326054

IUPACmethyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate
SMILESCCN1CCCC1CNC(=O)C(=O)Nc1c(C(=O)OC)sc(C)c1C
InChIInChI=1S/C17H25N3O4S/c1-5-20-8-6-7-12(20)9-18-15(21)16(22)19-13-10(2)11(3)25-14(13)17(23)24-4/h12H,5-9H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyQPZUUYMBLIGCJC-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate

methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate (PubChem CID 53326054) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate
PubChem CID53326054
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate
SMILESCCN1CCCC1CNC(=O)C(=O)Nc1c(C(=O)OC)sc(C)c1C
InChIInChI=1S/C17H25N3O4S/c1-5-20-8-6-7-12(20)9-18-15(21)16(22)19-13-10(2)11(3)25-14(13)17(23)24-4/h12H,5-9H2,1-4H3,(H,18,21)(H,19,22)
InChIKeyQPZUUYMBLIGCJC-UHFFFAOYSA-N
XLogP1.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate with MolForge

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Related Compounds

Articaine
CID 32170
Articaine Hydrochloride
CID 32169
Articaine, (S)-
CID 6604377
Ethyl 3-amino-4-((3-(dimethylamino)-2,2-dimethylpropyl)carbamoyl)-5-methylthiophene-2-carboxylate
CID 1911604
ethyl 2-[(N-cyclohexylglycyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 679707
Ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7611052
Methyl 4,5-dimethyl-2-[[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 16327645
Methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7738294
Ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7738310
Methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 7837484
Ethyl 4-ethyl-5-methyl-2-[[2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7975786
Ethyl 2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7986405

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate (CID 53326054) is methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate is CCN1CCCC1CNC(=O)C(=O)Nc1c(C(=O)OC)sc(C)c1C.
What is the InChIKey of methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate?
The InChIKey is QPZUUYMBLIGCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-5-20-8-6-7-12(20)9-18-15(21)16(22)19-13-10(2)11(3)25-14(13)17(23)24-4/h12H,5-9H2,1-4H3,(H,18,21)(H,19,22).
What are the key properties of methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate?
methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4,5-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 53326054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).