ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate

C15H15NO5S — CID 838288

IUPACethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OC(C)=O)cccc12
InChIInChI=1S/C15H15NO5S/c1-4-20-15(19)12-10-6-5-7-11(21-9(3)18)13(10)22-14(12)16-8(2)17/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyDOAIKKOAESVIAQ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.96
Rot. Bonds4

About ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate (PubChem CID 838288) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate
PubChem CID838288
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Nameethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OC(C)=O)cccc12
InChIInChI=1S/C15H15NO5S/c1-4-20-15(19)12-10-6-5-7-11(21-9(3)18)13(10)22-14(12)16-8(2)17/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyDOAIKKOAESVIAQ-UHFFFAOYSA-N
XLogP2.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetamido-6-bromo-7-(2-(diethylamino)ethoxy)benzo[b]thiophene-3-carboxylate
CID 1047194
Ethyl 2-(acetylamino)-6-bromo-7-methoxy-1-benzothiophene-3-carboxylate
CID 540952
5,5-Dimethyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 1219199
Ethyl 2-(acetylamino)-7-methoxy-1-benzothiophene-3-carboxylate
CID 711023
Ethyl 2-(acetylamino)-6-bromo-7-hydroxy-1-benzothiophene-3-carboxylate
CID 1115377
Ethyl 2-(acetylamino)-7-hydroxy-1-benzothiophene-3-carboxylate
CID 671917
Methyl 2-{[4-(4-methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1564860
Ethyl 2-[4-(4-tert-butylphenoxy)butanamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1565002
Ethyl 2-[(4-methoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 2788605
Methyl 6-methyl-2-[(4-phenoxybutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789888
dimethyl 2-[4-(3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
CID 2790671
Methyl 2-{2-[3-(trifluoromethyl)phenoxy]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5000872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate (CID 838288) is ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OC(C)=O)cccc12.
What is the InChIKey of ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate?
The InChIKey is DOAIKKOAESVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-4-20-15(19)12-10-6-5-7-11(21-9(3)18)13(10)22-14(12)16-8(2)17/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-7-acetyloxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 838288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).