2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate

C18H12N2O5S — CID 46806774

IUPAC2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C18H12N2O5S/c19-11-12-1-4-15(5-2-12)24-7-8-25-18(21)17-10-13-9-14(20(22)23)3-6-16(13)26-17/h1-6,9-10H,7-8H2
InChIKeyHRMLGULDJWNYPQ-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.92
Rot. Bonds6

About 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate

2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46806774) has the molecular formula C18H12N2O5S and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46806774
Molecular FormulaC18H12N2O5S
Molecular Weight368.37 g/mol
Exact Mass368.05
IUPAC Name2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
SMILESN#Cc1ccc(OCCOC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1
InChIInChI=1S/C18H12N2O5S/c19-11-12-1-4-15(5-2-12)24-7-8-25-18(21)17-10-13-9-14(20(22)23)3-6-16(13)26-17/h1-6,9-10H,7-8H2
InChIKeyHRMLGULDJWNYPQ-UHFFFAOYSA-N
XLogP3.92
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46574604
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
CID 71902728
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate
CID 42915895
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808555
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate (CID 46806774) is 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate is N#Cc1ccc(OCCOC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is HRMLGULDJWNYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5S/c19-11-12-1-4-15(5-2-12)24-7-8-25-18(21)17-10-13-9-14(20(22)23)3-6-16(13)26-17/h1-6,9-10H,7-8H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate?
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 368.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46806774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).