ethyl 2-nitro-5-thiophen-3-ylbenzoate

C13H11NO4S — CID 86060112

IUPACethyl 2-nitro-5-thiophen-3-ylbenzoate
SMILESCCOC(=O)c1cc(-c2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO4S/c1-2-18-13(15)11-7-9(10-5-6-19-8-10)3-4-12(11)14(16)17/h3-8H,2H2,1H3
InChIKeyGIMJIFIKQZTHMQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.50
Rot. Bonds4

About ethyl 2-nitro-5-thiophen-3-ylbenzoate

ethyl 2-nitro-5-thiophen-3-ylbenzoate (PubChem CID 86060112) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 2-nitro-5-thiophen-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-thiophen-3-ylbenzoate
PubChem CID86060112
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Nameethyl 2-nitro-5-thiophen-3-ylbenzoate
SMILESCCOC(=O)c1cc(-c2ccsc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO4S/c1-2-18-13(15)11-7-9(10-5-6-19-8-10)3-4-12(11)14(16)17/h3-8H,2H2,1H3
InChIKeyGIMJIFIKQZTHMQ-UHFFFAOYSA-N
XLogP3.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-nitro-5-thiophen-3-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-amino-5-(3-nitrophenyl)thiophene-2-carboxylate
CID 2393510
Ethyl 2-amino-4-(4-aminophenyl)thiophene-3-carboxylate
CID 60001348
2-[2-(5-Nitro-thiophen-2-yl)-vinyl]-benzo[d][1,3]oxazin-4-one
CID 5291685
Ethyl 5-amino-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 946916
6-methyl-2-(2-thienyl)-4H-3,1-benzoxazin-4-one
CID 683130
Ethyl 2-amino-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 708728
Ethyl 2-amino-5-(4-aminophenyl)thiophene-3-carboxylate
CID 660523
Ethyl 3-amino-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 13237883
Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 15541848
(2-Oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
CID 2336417
(4-Nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2370754
Ethyl 2-amino-5-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
CID 44456784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-thiophen-3-ylbenzoate?
The IUPAC name of ethyl 2-nitro-5-thiophen-3-ylbenzoate (CID 86060112) is ethyl 2-nitro-5-thiophen-3-ylbenzoate.
What is the SMILES notation for ethyl 2-nitro-5-thiophen-3-ylbenzoate?
The canonical SMILES for ethyl 2-nitro-5-thiophen-3-ylbenzoate is CCOC(=O)c1cc(-c2ccsc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-thiophen-3-ylbenzoate?
The InChIKey is GIMJIFIKQZTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-2-18-13(15)11-7-9(10-5-6-19-8-10)3-4-12(11)14(16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-nitro-5-thiophen-3-ylbenzoate?
ethyl 2-nitro-5-thiophen-3-ylbenzoate has a molecular weight of 277.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-thiophen-3-ylbenzoate is sourced from PubChem (CID 86060112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).