methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate

C20H19NO5S — CID 28558079

IUPACmethyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2s1
InChIInChI=1S/C20H19NO5S/c1-24-15-6-4-12(8-16(15)25-2)9-19(22)21-14-5-7-17-13(10-14)11-18(27-17)20(23)26-3/h4-8,10-11H,9H2,1-3H3,(H,21,22)
InChIKeyDXGKOBZGLULPDD-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.89
Rot. Bonds6

About methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28558079) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28558079
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Namemethyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2s1
InChIInChI=1S/C20H19NO5S/c1-24-15-6-4-12(8-16(15)25-2)9-19(22)21-14-5-7-17-13(10-14)11-18(27-17)20(23)26-3/h4-8,10-11H,9H2,1-3H3,(H,21,22)
InChIKeyDXGKOBZGLULPDD-UHFFFAOYSA-N
XLogP3.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11855386
5-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylic acid
CID 146088464
methyl 2-chloro-5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoate
CID 38236695
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28549040
2-(3,4-dimethoxyphenyl)-N-(2-ethyl-1,3-benzothiazol-6-yl)acetamide
CID 30152451
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28557856
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28560733
N-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 3482890
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate (CID 28558079) is methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc2s1.
What is the InChIKey of methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is DXGKOBZGLULPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-24-15-6-4-12(8-16(15)25-2)9-19(22)21-14-5-7-17-13(10-14)11-18(27-17)20(23)26-3/h4-8,10-11H,9H2,1-3H3,(H,21,22).
What are the key properties of methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28558079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).