2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C12H7BrN4O4S2 — CID 2776930

IUPAC2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2sc(Br)c([N+](=O)[O-])c2[N+](=O)[O-])n1
InChIInChI=1S/C12H7BrN4O4S2/c1-5-3-6(2)15-11(7(5)4-14)23-12-9(17(20)21)8(16(18)19)10(13)22-12/h3H,1-2H3
InChIKeyQMFAILHNEADOTB-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.36
Rot. Bonds4

About 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2776930) has the molecular formula C12H7BrN4O4S2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2776930
Molecular FormulaC12H7BrN4O4S2
Molecular Weight415.25 g/mol
Exact Mass413.91
IUPAC Name2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Sc2sc(Br)c([N+](=O)[O-])c2[N+](=O)[O-])n1
InChIInChI=1S/C12H7BrN4O4S2/c1-5-3-6(2)15-11(7(5)4-14)23-12-9(17(20)21)8(16(18)19)10(13)22-12/h3H,1-2H3
InChIKeyQMFAILHNEADOTB-UHFFFAOYSA-N
XLogP4.36
TPSA122.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile 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-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 2776930) is 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Sc2sc(Br)c([N+](=O)[O-])c2[N+](=O)[O-])n1.
What is the InChIKey of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QMFAILHNEADOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O4S2/c1-5-3-6(2)15-11(7(5)4-14)23-12-9(17(20)21)8(16(18)19)10(13)22-12/h3H,1-2H3.
What are the key properties of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 415.25 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2776930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).