(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate

C15H8N2O6S — CID 71902728

IUPAC(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H8N2O6S/c18-15(23-12-4-1-10(2-5-12)16(19)20)14-8-9-7-11(17(21)22)3-6-13(9)24-14/h1-8H
InChIKeyUFKKCAJHXFZJHI-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.94
Rot. Bonds4

About (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate

(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 71902728) has the molecular formula C15H8N2O6S and a molecular weight of 344.30 g/mol. Its IUPAC name is (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID71902728
Molecular FormulaC15H8N2O6S
Molecular Weight344.30 g/mol
Exact Mass344.01
IUPAC Name(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C15H8N2O6S/c18-15(23-12-4-1-10(2-5-12)16(19)20)14-8-9-7-11(17(21)22)3-6-13(9)24-14/h1-8H
InChIKeyUFKKCAJHXFZJHI-UHFFFAOYSA-N
XLogP3.94
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate 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

[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]-hydroxy-oxophosphanium
CID 176768583
[difluoro-[2-(4-nitrophenoxy)carbonyl-1-benzothiophen-5-yl]methyl]phosphinous acid;ethane
CID 169171007
CID 131866422
CID 131866422
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
(2,5-dimethoxyphenyl)methyl 5-nitro-1-benzothiophene-2-carboxylate
CID 8808561
3-cyanopropyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46574604
(4-nitrophenyl) 5-[bis[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl-difluoromethyl]-1-benzothiophene-2-carboxylate
CID 168981930
ethane;1-(5-nitro-1-benzothiophen-2-yl)ethenamine
CID 156804989
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
[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 (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate (CID 71902728) is (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is UFKKCAJHXFZJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O6S/c18-15(23-12-4-1-10(2-5-12)16(19)20)14-8-9-7-11(17(21)22)3-6-13(9)24-14/h1-8H.
What are the key properties of (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate?
(4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 344.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 71902728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).