2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline

C17H19NS — CID 23433451

IUPAC2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21
InChIInChI=1S/C17H19NS/c1-11-7-8-19-16(11)13-5-6-15-14(9-13)12(2)10-17(3,4)18-15/h5-10,18H,1-4H3
InChIKeyKDEPJXRAESNIQG-UHFFFAOYSA-N
MW269.41 g/mol
LogP5.33
Rot. Bonds1

About 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline

2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline (PubChem CID 23433451) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline
PubChem CID23433451
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21
InChIInChI=1S/C17H19NS/c1-11-7-8-19-16(11)13-5-6-15-14(9-13)12(2)10-17(3,4)18-15/h5-10,18H,1-4H3
InChIKeyKDEPJXRAESNIQG-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline (CID 23433451) is 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline?
The InChIKey is KDEPJXRAESNIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-11-7-8-19-16(11)13-5-6-15-14(9-13)12(2)10-17(3,4)18-15/h5-10,18H,1-4H3.
What are the key properties of 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline?
2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline has a molecular weight of 269.41 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(3-methylthiophen-2-yl)-1H-quinoline is sourced from PubChem (CID 23433451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).