ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H24N2O7S — CID 16958764

IUPACethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)Cc2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C22H24N2O7S/c1-3-30-22(27)19-15-9-5-7-11-17(15)32-21(19)23-20(26)13(2)31-18(25)12-14-8-4-6-10-16(14)24(28)29/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,23,26)
InChIKeySREFGOSFAUBZIN-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.82
Rot. Bonds8

About ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 16958764) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID16958764
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Nameethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)Cc2ccccc2[N+](=O)[O-])sc2c1CCCC2
InChIInChI=1S/C22H24N2O7S/c1-3-30-22(27)19-15-9-5-7-11-17(15)32-21(19)23-20(26)13(2)31-18(25)12-14-8-4-6-10-16(14)24(28)29/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,23,26)
InChIKeySREFGOSFAUBZIN-UHFFFAOYSA-N
XLogP3.82
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9205389
ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
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-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
2-[2-(2-nitrophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4943749
ethyl 2-[2-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55443266
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860315
ethyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958471
ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4213529
ethyl (6S)-6-methyl-2-[[(2S)-2-(2-nitrophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2423984
ethyl 2-[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 24631116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 16958764) is ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)Cc2ccccc2[N+](=O)[O-])sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SREFGOSFAUBZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-30-22(27)19-15-9-5-7-11-17(15)32-21(19)23-20(26)13(2)31-18(25)12-14-8-4-6-10-16(14)24(28)29/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 16958764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).