2,3-bis(2-nitrophenyl)-1-benzothiophene

C20H12N2O4S — CID 46228067

IUPAC2,3-bis(2-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1sc2ccccc2c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H12N2O4S/c23-21(24)16-10-4-1-7-13(16)19-15-9-3-6-12-18(15)27-20(19)14-8-2-5-11-17(14)22(25)26/h1-12H
InChIKeyHDHNRBPVXLATTH-UHFFFAOYSA-N
MW376.39 g/mol
LogP6.05
Rot. Bonds4

About 2,3-bis(2-nitrophenyl)-1-benzothiophene

2,3-bis(2-nitrophenyl)-1-benzothiophene (PubChem CID 46228067) has the molecular formula C20H12N2O4S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2,3-bis(2-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name2,3-bis(2-nitrophenyl)-1-benzothiophene
PubChem CID46228067
Molecular FormulaC20H12N2O4S
Molecular Weight376.39 g/mol
Exact Mass376.05
IUPAC Name2,3-bis(2-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccccc1-c1sc2ccccc2c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H12N2O4S/c23-21(24)16-10-4-1-7-13(16)19-15-9-3-6-12-18(15)27-20(19)14-8-2-5-11-17(14)22(25)26/h1-12H
InChIKeyHDHNRBPVXLATTH-UHFFFAOYSA-N
XLogP6.05
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 56.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-nitrophenyl)-1-benzothiophene?
The IUPAC name of 2,3-bis(2-nitrophenyl)-1-benzothiophene (CID 46228067) is 2,3-bis(2-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 2,3-bis(2-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 2,3-bis(2-nitrophenyl)-1-benzothiophene is O=[N+]([O-])c1ccccc1-c1sc2ccccc2c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,3-bis(2-nitrophenyl)-1-benzothiophene?
The InChIKey is HDHNRBPVXLATTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S/c23-21(24)16-10-4-1-7-13(16)19-15-9-3-6-12-18(15)27-20(19)14-8-2-5-11-17(14)22(25)26/h1-12H.
What are the key properties of 2,3-bis(2-nitrophenyl)-1-benzothiophene?
2,3-bis(2-nitrophenyl)-1-benzothiophene has a molecular weight of 376.39 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 46228067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).