4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H27N2O5S+ — CID 4830803

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O5S/c1-4-15-33-26(31)23-18(3)22(25(30)32-5-2)24(34-23)27-21(29)17-28-13-11-20(12-14-28)16-19-9-7-6-8-10-19/h4,6-14H,1,5,15-17H2,2-3H3/p+1
InChIKeyGUZAMGHCRABFCZ-UHFFFAOYSA-O
MW479.58 g/mol
LogP4.09
Rot. Bonds10

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4830803) has the molecular formula C26H27N2O5S+ and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4830803
Molecular FormulaC26H27N2O5S+
Molecular Weight479.58 g/mol
Exact Mass479.16
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C26H26N2O5S/c1-4-15-33-26(31)23-18(3)22(25(30)32-5-2)24(34-23)27-21(29)17-28-13-11-20(12-14-28)16-19-9-7-6-8-10-19/h4,6-14H,1,5,15-17H2,2-3H3/p+1
InChIKeyGUZAMGHCRABFCZ-UHFFFAOYSA-O
XLogP4.09
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 2-[(2-isoquinolin-2-ium-2-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8829031
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9098956
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18281319
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
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CID 3621563
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GUZAMGHCRABFCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O5S/c1-4-15-33-26(31)23-18(3)22(25(30)32-5-2)24(34-23)27-21(29)17-28-13-11-20(12-14-28)16-19-9-7-6-8-10-19/h4,6-14H,1,5,15-17H2,2-3H3/p+1.
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 479.58 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4830803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).