2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen

C23H24N2OS — CID 145469772

IUPAC2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen
SMILESCc1cc2ccc(C(C)(C#N)CC3Sc4ccccc4C3C)cc2[nH]c1=O.[H][H]
InChIInChI=1S/C23H22N2OS.H2/c1-14-10-16-8-9-17(11-19(16)25-22(14)26)23(3,13-24)12-21-15(2)18-6-4-5-7-20(18)27-21;/h4-11,15,21H,12H2,1-3H3,(H,25,26);1H
InChIKeyBMFUNTHCZJNQAH-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.53
Rot. Bonds3

About 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen

2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen (PubChem CID 145469772) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen
PubChem CID145469772
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen
SMILESCc1cc2ccc(C(C)(C#N)CC3Sc4ccccc4C3C)cc2[nH]c1=O.[H][H]
InChIInChI=1S/C23H22N2OS.H2/c1-14-10-16-8-9-17(11-19(16)25-22(14)26)23(3,13-24)12-21-15(2)18-6-4-5-7-20(18)27-21;/h4-11,15,21H,12H2,1-3H3,(H,25,26);1H
InChIKeyBMFUNTHCZJNQAH-UHFFFAOYSA-N
XLogP5.53
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-iodophenyl)-2-methyl-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile
CID 59393447
7-[2-[(1S)-2,3-dihydro-1H-inden-1-yl]propan-2-yl]-3-methyl-1H-quinolin-2-one;methane
CID 145469769
3-(2,5-dimethylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393144
(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(6-methyl-3,4-dihydro-2H-chromen-2-yl)propanenitrile
CID 25064423
(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile
CID 59393292
3-[1-cyano-1-(3-methyl-2-oxo-1H-quinolin-7-yl)ethyl]-2,3-dihydro-1H-indene-5-carbonitrile
CID 59393176
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-[3-(methylamino)phenyl]propanenitrile
CID 59392989
3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469786
3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469749
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-pyridin-3-ylpropanenitrile
CID 59393271
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 59393338
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen?
The IUPAC name of 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen (CID 145469772) is 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen.
What is the SMILES notation for 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen?
The canonical SMILES for 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen is Cc1cc2ccc(C(C)(C#N)CC3Sc4ccccc4C3C)cc2[nH]c1=O.[H][H].
What is the InChIKey of 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen?
The InChIKey is BMFUNTHCZJNQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS.H2/c1-14-10-16-8-9-17(11-19(16)25-22(14)26)23(3,13-24)12-21-15(2)18-6-4-5-7-20(18)27-21;/h4-11,15,21H,12H2,1-3H3,(H,25,26);1H.
What are the key properties of 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen?
2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen has a molecular weight of 376.53 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)-2-(3-methyl-2-oxo-1H-quinolin-7-yl)propanenitrile;molecular hydrogen is sourced from PubChem (CID 145469772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).