ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C19H23N2O4S+ — CID 8857116

IUPACethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccc(CC)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C19H22N2O4S/c1-5-14-7-9-21(10-8-14)11-15(23)20-18-16(19(24)25-6-2)12(3)17(26-18)13(4)22/h7-10H,5-6,11H2,1-4H3/p+1
InChIKeyDCDIQOUMXFCAAP-UHFFFAOYSA-O
MW375.47 g/mol
LogP2.92
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 8857116) has the molecular formula C19H23N2O4S+ and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID8857116
Molecular FormulaC19H23N2O4S+
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Nameethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[n+]2ccc(CC)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C19H22N2O4S/c1-5-14-7-9-21(10-8-14)11-15(23)20-18-16(19(24)25-6-2)12(3)17(26-18)13(4)22/h7-10H,5-6,11H2,1-4H3/p+1
InChIKeyDCDIQOUMXFCAAP-UHFFFAOYSA-O
XLogP2.92
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4830803
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8829031
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054716
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
CID 2698685
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-2-[[2-(4-fluoro-2-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17423456
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 8857116) is ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[n+]2ccc(CC)cc2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is DCDIQOUMXFCAAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O4S/c1-5-14-7-9-21(10-8-14)11-15(23)20-18-16(19(24)25-6-2)12(3)17(26-18)13(4)22/h7-10H,5-6,11H2,1-4H3/p+1.
What are the key properties of ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 8857116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).