2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate

C26H25N3O6S — CID 110503092

IUPAC2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccn3cc(C)nc23)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C26H25N3O6S/c1-4-33-25(31)21-17(3)22(26(32)35-14-18-9-6-5-7-10-18)36-24(21)28-20(30)15-34-19-11-8-12-29-13-16(2)27-23(19)29/h5-13H,4,14-15H2,1-3H3,(H,28,30)
InChIKeyKPKJWWBZIBUFRP-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.56
Rot. Bonds9

About 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate

2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 110503092) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID110503092
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccn3cc(C)nc23)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C26H25N3O6S/c1-4-33-25(31)21-17(3)22(26(32)35-14-18-9-6-5-7-10-18)36-24(21)28-20(30)15-34-19-11-8-12-29-13-16(2)27-23(19)29/h5-13H,4,14-15H2,1-3H3,(H,28,30)
InChIKeyKPKJWWBZIBUFRP-UHFFFAOYSA-N
XLogP4.56
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
diethyl 5-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1051158
diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1051153
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
diethyl 3-methyl-5-[[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 3319965
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693999
5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]benzene-1,3-dicarboxylic acid
CID 110500173

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate (CID 110503092) is 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)COc2cccn3cc(C)nc23)sc(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is KPKJWWBZIBUFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-4-33-25(31)21-17(3)22(26(32)35-14-18-9-6-5-7-10-18)36-24(21)28-20(30)15-34-19-11-8-12-29-13-16(2)27-23(19)29/h5-13H,4,14-15H2,1-3H3,(H,28,30).
What are the key properties of 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate?
2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-ethyl 3-methyl-5-[[2-(2-methylimidazo[1,2-a]pyridin-8-yl)oxyacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 110503092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).