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

C27H28N2O5S — CID 46376112

IUPACethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCc3nc(-c4cc(C)ccc4C)oc3C)c(C)ccc12
InChIInChI=1S/C27H28N2O5S/c1-7-32-27(31)22-19-11-10-16(4)23(24(19)35-26(22)28-18(6)30)33-13-21-17(5)34-25(29-21)20-12-14(2)8-9-15(20)3/h8-12H,7,13H2,1-6H3,(H,28,30)
InChIKeyATGXQSUTRKCCGT-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.50
Rot. Bonds7

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

ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate (PubChem CID 46376112) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
PubChem CID46376112
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Nameethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCc3nc(-c4cc(C)ccc4C)oc3C)c(C)ccc12
InChIInChI=1S/C27H28N2O5S/c1-7-32-27(31)22-19-11-10-16(4)23(24(19)35-26(22)28-18(6)30)33-13-21-17(5)34-25(29-21)20-12-14(2)8-9-15(20)3/h8-12H,7,13H2,1-6H3,(H,28,30)
InChIKeyATGXQSUTRKCCGT-UHFFFAOYSA-N
XLogP6.50
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

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 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
CID 46376040
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879818
ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879809
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091
methyl 2-(2,5-dimethylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylate
CID 114371735
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
CID 130239272
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483445

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate (CID 46376112) is ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OCc3nc(-c4cc(C)ccc4C)oc3C)c(C)ccc12.
What is the InChIKey of ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is ATGXQSUTRKCCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-7-32-27(31)22-19-11-10-16(4)23(24(19)35-26(22)28-18(6)30)33-13-21-17(5)34-25(29-21)20-12-14(2)8-9-15(20)3/h8-12H,7,13H2,1-6H3,(H,28,30).
What are the key properties of ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46376112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).