4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile

C17H10BrN3O3S — CID 19656686

IUPAC4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1sc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C17H10BrN3O3S/c1-9-14(18)7-16(25-9)12-6-15(20-17(22)13(12)8-19)10-2-4-11(5-3-10)21(23)24/h2-7H,1H3,(H,20,22)
InChIKeyDCRVDODCNSRUCG-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.62
Rot. Bonds3

About 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile

4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 19656686) has the molecular formula C17H10BrN3O3S and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID19656686
Molecular FormulaC17H10BrN3O3S
Molecular Weight416.26 g/mol
Exact Mass414.96
IUPAC Name4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1sc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc1Br
InChIInChI=1S/C17H10BrN3O3S/c1-9-14(18)7-16(25-9)12-6-15(20-17(22)13(12)8-19)10-2-4-11(5-3-10)21(23)24/h2-7H,1H3,(H,20,22)
InChIKeyDCRVDODCNSRUCG-UHFFFAOYSA-N
XLogP4.62
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.62
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 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-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 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 19656686) is 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile is Cc1sc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C#N)cc1Br.
What is the InChIKey of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is DCRVDODCNSRUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O3S/c1-9-14(18)7-16(25-9)12-6-15(20-17(22)13(12)8-19)10-2-4-11(5-3-10)21(23)24/h2-7H,1H3,(H,20,22).
What are the key properties of 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 416.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methylthiophen-2-yl)-6-(4-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19656686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).