2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole

C13H11N3O4S2 — CID 51087772

IUPAC2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole
SMILESCS(=O)(=O)c1nc2ccccc2n1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S2/c1-22(19,20)13-14-10-4-2-3-5-11(10)15(13)7-9-6-12(16(17)18)21-8-9/h2-6,8H,7H2,1H3
InChIKeyRAGQHGKRTMYOCQ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.46
Rot. Bonds4

About 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole

2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole (PubChem CID 51087772) has the molecular formula C13H11N3O4S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole
PubChem CID51087772
Molecular FormulaC13H11N3O4S2
Molecular Weight337.38 g/mol
Exact Mass337.02
IUPAC Name2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole
SMILESCS(=O)(=O)c1nc2ccccc2n1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4S2/c1-22(19,20)13-14-10-4-2-3-5-11(10)15(13)7-9-6-12(16(17)18)21-8-9/h2-6,8H,7H2,1H3
InChIKeyRAGQHGKRTMYOCQ-UHFFFAOYSA-N
XLogP2.46
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.46
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'}

Analyze 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole 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 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole?
The IUPAC name of 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole (CID 51087772) is 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole is CS(=O)(=O)c1nc2ccccc2n1Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole?
The InChIKey is RAGQHGKRTMYOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S2/c1-22(19,20)13-14-10-4-2-3-5-11(10)15(13)7-9-6-12(16(17)18)21-8-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole?
2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole has a molecular weight of 337.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[(5-nitrothiophen-3-yl)methyl]benzimidazole is sourced from PubChem (CID 51087772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).