(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate

C18H19NO2S — CID 2294173

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)Cc3cccs3)cc21
InChIInChI=1S/C18H19NO2S/c1-12-11-18(2,3)19-16-7-6-13(9-15(12)16)21-17(20)10-14-5-4-8-22-14/h4-9,11,19H,10H2,1-3H3
InChIKeyMRAQLXQOPNYVRL-UHFFFAOYSA-N
MW313.42 g/mol
LogP4.50
Rot. Bonds3

About (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate

(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate (PubChem CID 2294173) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
PubChem CID2294173
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)Cc3cccs3)cc21
InChIInChI=1S/C18H19NO2S/c1-12-11-18(2,3)19-16-7-6-13(9-15(12)16)21-17(20)10-14-5-4-8-22-14/h4-9,11,19H,10H2,1-3H3
InChIKeyMRAQLXQOPNYVRL-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl) 2-thiophen-2-ylacetate
CID 532771
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194
(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate
CID 698306
(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate
CID 6541641
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2869917
2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
CID 167531367
6-[(2-methoxyphenyl)methoxy]-2,2,4-trimethyl-1H-quinoline
CID 45484204
[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
CID 91712233
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
CID 89490680
[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
CID 66989987
[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
CID 67158672
2,2,4-trimethyl-6-(3-methylphenyl)-1H-quinoline
CID 23433463

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate (CID 2294173) is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate is CC1=CC(C)(C)Nc2ccc(OC(=O)Cc3cccs3)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate?
The InChIKey is MRAQLXQOPNYVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-12-11-18(2,3)19-16-7-6-13(9-15(12)16)21-17(20)10-14-5-4-8-22-14/h4-9,11,19H,10H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate has a molecular weight of 313.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate is sourced from PubChem (CID 2294173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).