ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate

C27H28N2O5S — CID 46376040

IUPACethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc2c(OCc3nc(-c4ccccc4C)oc3C)c(C)ccc12
InChIInChI=1S/C27H28N2O5S/c1-6-21(30)29-26-22(27(31)32-7-2)19-13-12-16(4)23(24(19)35-26)33-14-20-17(5)34-25(28-20)18-11-9-8-10-15(18)3/h8-13H,6-7,14H2,1-5H3,(H,29,30)
InChIKeyDMZRBDZWXPQAFI-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.59
Rot. Bonds8

About ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate

ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate (PubChem CID 46376040) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
PubChem CID46376040
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Nameethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc2c(OCc3nc(-c4ccccc4C)oc3C)c(C)ccc12
InChIInChI=1S/C27H28N2O5S/c1-6-21(30)29-26-22(27(31)32-7-2)19-13-12-16(4)23(24(19)35-26)33-14-20-17(5)34-25(28-20)18-11-9-8-10-15(18)3/h8-13H,6-7,14H2,1-5H3,(H,29,30)
InChIKeyDMZRBDZWXPQAFI-UHFFFAOYSA-N
XLogP6.59
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-acetamido-7-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376064
ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376112
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091
ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
CID 92879806
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
ethyl 5-amino-2-(2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 66008471
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 110624732
2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]-N-[3-methyl-1-(1,3-thiazol-2-yl)butyl]acetamide
CID 110628550
N-[2-(2-hydroxyphenyl)ethyl]-2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110614800
methyl 3-[[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]acetyl]amino]benzoate
CID 110424102

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate (CID 46376040) is ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC)sc2c(OCc3nc(-c4ccccc4C)oc3C)c(C)ccc12.
What is the InChIKey of ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is DMZRBDZWXPQAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-6-21(30)29-26-22(27(31)32-7-2)19-13-12-16(4)23(24(19)35-26)33-14-20-17(5)34-25(28-20)18-11-9-8-10-15(18)3/h8-13H,6-7,14H2,1-5H3,(H,29,30).
What are the key properties of ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46376040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).