5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile

C17H16N2S — CID 23433542

IUPAC5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile
SMILESCC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIInChI=1S/C17H16N2S/c1-11-9-17(2,3)19-15-6-4-12(8-14(11)15)16-7-5-13(10-18)20-16/h4-9,19H,1-3H3
InChIKeyLSOBAHZDRVSYKZ-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.89
Rot. Bonds1

About 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile

5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile (PubChem CID 23433542) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile
PubChem CID23433542
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile
SMILESCC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIInChI=1S/C17H16N2S/c1-11-9-17(2,3)19-15-6-4-12(8-14(11)15)16-7-5-13(10-18)20-16/h4-9,19H,1-3H3
InChIKeyLSOBAHZDRVSYKZ-UHFFFAOYSA-N
XLogP4.89
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile (CID 23433542) is 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile is CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21.
What is the InChIKey of 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile?
The InChIKey is LSOBAHZDRVSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-11-9-17(2,3)19-15-6-4-12(8-14(11)15)16-7-5-13(10-18)20-16/h4-9,19H,1-3H3.
What are the key properties of 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile?
5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,4-trimethyl-1H-quinolin-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 23433542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).