4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C13H11BrN2OS — CID 2998983

IUPAC4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1
InChIInChI=1S/C13H11BrN2OS/c1-18-13-11(7-15)10(6-12(17)16-13)8-3-2-4-9(14)5-8/h2-5,10H,6H2,1H3,(H,16,17)
InChIKeySUAKWCHQNYJWGV-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.15
Rot. Bonds2

About 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 2998983) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID2998983
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1
InChIInChI=1S/C13H11BrN2OS/c1-18-13-11(7-15)10(6-12(17)16-13)8-3-2-4-9(14)5-8/h2-5,10H,6H2,1H3,(H,16,17)
InChIKeySUAKWCHQNYJWGV-UHFFFAOYSA-N
XLogP3.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 2998983) is 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is SUAKWCHQNYJWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-18-13-11(7-15)10(6-12(17)16-13)8-3-2-4-9(14)5-8/h2-5,10H,6H2,1H3,(H,16,17).
What are the key properties of 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 323.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 2998983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).