2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

C15H11BrN2O2S — CID 981010

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C15H11BrN2O2S/c1-9-6-14(20)18-15(12(9)7-17)21-8-13(19)10-2-4-11(16)5-3-10/h2-6H,8H2,1H3,(H,18,20)
InChIKeyVSMPYBGGJJKILD-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.29
Rot. Bonds4

About 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 981010) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID981010
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(Br)cc2)c1C#N
InChIInChI=1S/C15H11BrN2O2S/c1-9-6-14(20)18-15(12(9)7-17)21-8-13(19)10-2-4-11(16)5-3-10/h2-6H,8H2,1H3,(H,18,20)
InChIKeyVSMPYBGGJJKILD-UHFFFAOYSA-N
XLogP3.29
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile (CID 981010) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile is Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Br)cc2)c1C#N.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is VSMPYBGGJJKILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-9-6-14(20)18-15(12(9)7-17)21-8-13(19)10-2-4-11(16)5-3-10/h2-6H,8H2,1H3,(H,18,20).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 363.24 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 981010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).