ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate

C13H11N3O8S — CID 2829047

IUPACethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c12
InChIInChI=1S/C13H11N3O8S/c1-3-24-13(19)9-8-6(15(20)21)4-7(16(22)23)10(18)11(8)25-12(9)14-5(2)17/h4,18H,3H2,1-2H3,(H,14,17)
InChIKeyIIGUNLSMXWMKEU-UHFFFAOYSA-N
MW369.31 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate (PubChem CID 2829047) has the molecular formula C13H11N3O8S and a molecular weight of 369.31 g/mol. Its IUPAC name is ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
PubChem CID2829047
Molecular FormulaC13H11N3O8S
Molecular Weight369.31 g/mol
Exact Mass369.03
IUPAC Nameethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c12
InChIInChI=1S/C13H11N3O8S/c1-3-24-13(19)9-8-6(15(20)21)4-7(16(22)23)10(18)11(8)25-12(9)14-5(2)17/h4,18H,3H2,1-2H3,(H,14,17)
InChIKeyIIGUNLSMXWMKEU-UHFFFAOYSA-N
XLogP2.56
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-4,5-dinitrobenzoate
CID 4104905
ethyl 4-acetamido-5-hydroxy-2-nitrobenzoate
CID 118553115
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
ethyl 2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 3473550
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-[(4-bromo-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902197
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
[2-(3-nitroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483626
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4586247
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2619442

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate (CID 2829047) is ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c12.
What is the InChIKey of ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
The InChIKey is IIGUNLSMXWMKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O8S/c1-3-24-13(19)9-8-6(15(20)21)4-7(16(22)23)10(18)11(8)25-12(9)14-5(2)17/h4,18H,3H2,1-2H3,(H,14,17).
What are the key properties of ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate has a molecular weight of 369.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-7-hydroxy-4,6-dinitro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2829047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).