ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate

C23H30N2O5S — CID 92879806

IUPACethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc2c(OCC(=O)N3CCCC[C@@H]3C)c(C)ccc12
InChIInChI=1S/C23H30N2O5S/c1-5-17(26)24-22-19(23(28)29-6-2)16-11-10-14(3)20(21(16)31-22)30-13-18(27)25-12-8-7-9-15(25)4/h10-11,15H,5-9,12-13H2,1-4H3,(H,24,26)/t15-/m0/s1
InChIKeyIAZVFKIPMVQWPU-HNNXBMFYSA-N
MW446.57 g/mol
LogP4.51
Rot. Bonds7

About ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate

ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate (PubChem CID 92879806) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
PubChem CID92879806
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Nameethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC)sc2c(OCC(=O)N3CCCC[C@@H]3C)c(C)ccc12
InChIInChI=1S/C23H30N2O5S/c1-5-17(26)24-22-19(23(28)29-6-2)16-11-10-14(3)20(21(16)31-22)30-13-18(27)25-12-8-7-9-15(25)4/h10-11,15H,5-9,12-13H2,1-4H3,(H,24,26)/t15-/m0/s1
InChIKeyIAZVFKIPMVQWPU-HNNXBMFYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074113
ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
1-(2-methylpiperidin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 112787708
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-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1099321
1-[(2S)-2-methylpiperidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-yloxyethanone
CID 2705181
4-chloro-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 94813801
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate (CID 92879806) is ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC)sc2c(OCC(=O)N3CCCC[C@@H]3C)c(C)ccc12.
What is the InChIKey of ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is IAZVFKIPMVQWPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-17(26)24-22-19(23(28)29-6-2)16-11-10-14(3)20(21(16)31-22)30-13-18(27)25-12-8-7-9-15(25)4/h10-11,15H,5-9,12-13H2,1-4H3,(H,24,26)/t15-/m0/s1.
What are the key properties of ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate?
ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92879806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).