ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H32N2O6S — CID 24631116

IUPACethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)C(C)NC(=O)C(C)(C)C)sc2c1CCCC2
InChIInChI=1S/C22H32N2O6S/c1-7-29-20(27)16-14-10-8-9-11-15(14)31-18(16)24-17(25)13(3)30-19(26)12(2)23-21(28)22(4,5)6/h12-13H,7-11H2,1-6H3,(H,23,28)(H,24,25)
InChIKeyWPROBLROQHXQNN-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.22
Rot. Bonds7

About ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 24631116) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID24631116
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Nameethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)C(C)NC(=O)C(C)(C)C)sc2c1CCCC2
InChIInChI=1S/C22H32N2O6S/c1-7-29-20(27)16-14-10-8-9-11-15(14)31-18(16)24-17(25)13(3)30-19(26)12(2)23-21(28)22(4,5)6/h12-13H,7-11H2,1-6H3,(H,23,28)(H,24,25)
InChIKeyWPROBLROQHXQNN-UHFFFAOYSA-N
XLogP3.22
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091
ethyl 2-[2-(propylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10404881
ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
[(2R)-1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 135907097
ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4213529
ethyl 2-[[(2S)-2-[4-(tetrazol-1-yl)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41319784
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693553
ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16958764
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 24631116) is ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)C(C)NC(=O)C(C)(C)C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WPROBLROQHXQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-7-29-20(27)16-14-10-8-9-11-15(14)31-18(16)24-17(25)13(3)30-19(26)12(2)23-21(28)22(4,5)6/h12-13H,7-11H2,1-6H3,(H,23,28)(H,24,25).
What are the key properties of ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 24631116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).