2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile

C19H14N2O2S — CID 5188219

IUPAC2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1S2(=O)=O
InChIInChI=1S/C19H14N2O2S/c1-12-15(11-20)17(13-7-3-2-4-8-13)19-18(21-12)14-9-5-6-10-16(14)24(19,22)23/h2-10,17,21H,1H3
InChIKeyJHUTXZGLQXULLR-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.33
Rot. Bonds1

About 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile

2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 5188219) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
PubChem CID5188219
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1S2(=O)=O
InChIInChI=1S/C19H14N2O2S/c1-12-15(11-20)17(13-7-3-2-4-8-13)19-18(21-12)14-9-5-6-10-16(14)24(19,22)23/h2-10,17,21H,1H3
InChIKeyJHUTXZGLQXULLR-UHFFFAOYSA-N
XLogP3.33
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile (CID 5188219) is 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile is CC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1S2(=O)=O.
What is the InChIKey of 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is JHUTXZGLQXULLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S/c1-12-15(11-20)17(13-7-3-2-4-8-13)19-18(21-12)14-9-5-6-10-16(14)24(19,22)23/h2-10,17,21H,1H3.
What are the key properties of 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile?
2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,5-dioxo-4-phenyl-1,4-dihydro-[1]benzothiolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 5188219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).