ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H25N2O3S+ — CID 3476719

IUPACethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)sc(C)c1C
InChIInChI=1S/C23H24N2O3S/c1-4-28-23(27)21-16(2)17(3)29-22(21)24-20(26)15-25-12-10-19(11-13-25)14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3/p+1
InChIKeyYBDWDRXHWHCSJW-UHFFFAOYSA-O
MW409.53 g/mol
LogP4.06
Rot. Bonds7

About ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3476719) has the molecular formula C23H25N2O3S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3476719
Molecular FormulaC23H25N2O3S+
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)sc(C)c1C
InChIInChI=1S/C23H24N2O3S/c1-4-28-23(27)21-16(2)17(3)29-22(21)24-20(26)15-25-12-10-19(11-13-25)14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3/p+1
InChIKeyYBDWDRXHWHCSJW-UHFFFAOYSA-O
XLogP4.06
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
Ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 2450646
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Ethyl 4-cyano-3-methyl-5-(3-pyridylcarbonylamino)thiophene-2-carboxylate
CID 868985
Ethyl 5-acetyl-4-methyl-2-(3-pyridylcarbonylamino)thiophene-3-carboxylate
CID 896008
Methyl 5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 1245092
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
Methyl 5-[(diethylamino)carbonyl]-2-(isonicotinoylamino)-4-methyl-3-thiophenecarboxylate
CID 1293939
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(pyridin-3-ylcarbonyl)amino]thiophene-3-carboxylate
CID 1313057
Diethyl 3-methyl-5-[[2-(pyridin-2-ylmethylamino)acetyl]amino]thiophene-2,4-dicarboxylate
CID 2338868

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3476719) is ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YBDWDRXHWHCSJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O3S/c1-4-28-23(27)21-16(2)17(3)29-22(21)24-20(26)15-25-12-10-19(11-13-25)14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3/p+1.
What are the key properties of ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3476719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).