6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile

C16H9F3N2OS — CID 168585852

IUPAC6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc3scc(C(F)(F)F)c3c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H9F3N2OS/c1-8-4-10(12(6-20)15(22)21-8)9-2-3-14-11(5-9)13(7-23-14)16(17,18)19/h2-5,7H,1H3,(H,21,22)
InChIKeyGYHJGKACFPGURP-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.46
Rot. Bonds1

About 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile

6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile (PubChem CID 168585852) has the molecular formula C16H9F3N2OS and a molecular weight of 334.32 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile
PubChem CID168585852
Molecular FormulaC16H9F3N2OS
Molecular Weight334.32 g/mol
Exact Mass334.04
IUPAC Name6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc3scc(C(F)(F)F)c3c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H9F3N2OS/c1-8-4-10(12(6-20)15(22)21-8)9-2-3-14-11(5-9)13(7-23-14)16(17,18)19/h2-5,7H,1H3,(H,21,22)
InChIKeyGYHJGKACFPGURP-UHFFFAOYSA-N
XLogP4.46
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586026
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587395
6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
4-[3,4-dichloro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586080
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585845
4-[6-fluoro-2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585510
4-[2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586809
4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584534
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586138
4-[2,4-difluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585524
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile (CID 168585852) is 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc3scc(C(F)(F)F)c3c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile?
The InChIKey is GYHJGKACFPGURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2OS/c1-8-4-10(12(6-20)15(22)21-8)9-2-3-14-11(5-9)13(7-23-14)16(17,18)19/h2-5,7H,1H3,(H,21,22).
What are the key properties of 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile?
6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile has a molecular weight of 334.32 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).