1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine

C16H12N2O2S — CID 139082884

IUPAC1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C/c1csc2ccccc12
InChIInChI=1S/C16H12N2O2S/c1-11-8-13(18(19)20)6-7-15(11)17-9-12-10-21-16-5-3-2-4-14(12)16/h2-10H,1H3/b17-9+
InChIKeyOVSZOPITNVLHQC-RQZCQDPDSA-N
MW296.35 g/mol
LogP4.87
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine

1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine (PubChem CID 139082884) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine
PubChem CID139082884
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine
SMILESCc1cc([N+](=O)[O-])ccc1/N=C/c1csc2ccccc12
InChIInChI=1S/C16H12N2O2S/c1-11-8-13(18(19)20)6-7-15(11)17-9-12-10-21-16-5-3-2-4-14(12)16/h2-10H,1H3/b17-9+
InChIKeyOVSZOPITNVLHQC-RQZCQDPDSA-N
XLogP4.87
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine (CID 139082884) is 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine is Cc1cc([N+](=O)[O-])ccc1/N=C/c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
The InChIKey is OVSZOPITNVLHQC-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-11-8-13(18(19)20)6-7-15(11)17-9-12-10-21-16-5-3-2-4-14(12)16/h2-10H,1H3/b17-9+.
What are the key properties of 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine?
1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine has a molecular weight of 296.35 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-(2-methyl-4-nitrophenyl)methanimine is sourced from PubChem (CID 139082884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).