N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide

C13H12N2O3S2 — CID 12004849

IUPACN-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S2/c1-9-4-2-3-5-10(9)14-12(16)8-20-11-6-7-19-13(11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKeyKICACNOHWYSQPY-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.70
Rot. Bonds5

About N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide

N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 12004849) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID12004849
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC NameN-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S2/c1-9-4-2-3-5-10(9)14-12(16)8-20-11-6-7-19-13(11)15(17)18/h2-7H,8H2,1H3,(H,14,16)
InChIKeyKICACNOHWYSQPY-UHFFFAOYSA-N
XLogP3.70
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}

Analyze N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide 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 N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 12004849) is N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide is Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is KICACNOHWYSQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-9-4-2-3-5-10(9)14-12(16)8-20-11-6-7-19-13(11)15(17)18/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 308.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 12004849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).