(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate

C13H11NO5S — CID 118142253

IUPAC(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate
SMILESCCOc1ccc(OC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO5S/c1-2-18-9-5-6-11(10(8-9)14(16)17)19-13(15)12-4-3-7-20-12/h3-8H,2H2,1H3
InChIKeyJVHXPRNQCAASEB-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.27
Rot. Bonds5

About (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate

(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate (PubChem CID 118142253) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate
PubChem CID118142253
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate
SMILESCCOc1ccc(OC(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO5S/c1-2-18-9-5-6-11(10(8-9)14(16)17)19-13(15)12-4-3-7-20-12/h3-8H,2H2,1H3
InChIKeyJVHXPRNQCAASEB-UHFFFAOYSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 40526840
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
[4-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951686
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
[3-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951683
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 19577649

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate?
The IUPAC name of (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate (CID 118142253) is (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate is CCOc1ccc(OC(=O)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate?
The InChIKey is JVHXPRNQCAASEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c1-2-18-9-5-6-11(10(8-9)14(16)17)19-13(15)12-4-3-7-20-12/h3-8H,2H2,1H3.
What are the key properties of (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate?
(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate is sourced from PubChem (CID 118142253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).