7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate

C17H14NO2S- — CID 4513061

IUPAC7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)s1
InChIInChI=1S/C17H15NO2S/c1-9-4-6-12-13(17(19)20)8-14(18-16(12)11(9)3)15-7-5-10(2)21-15/h4-8H,1-3H3,(H,19,20)/p-1
InChIKeyBWTOIVHFIZIYJT-UHFFFAOYSA-M
MW296.37 g/mol
LogP3.25
Rot. Bonds2

About 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate

7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate (PubChem CID 4513061) has the molecular formula C17H14NO2S- and a molecular weight of 296.37 g/mol. Its IUPAC name is 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate
PubChem CID4513061
Molecular FormulaC17H14NO2S-
Molecular Weight296.37 g/mol
Exact Mass296.08
IUPAC Name7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)s1
InChIInChI=1S/C17H15NO2S/c1-9-4-6-12-13(17(19)20)8-14(18-16(12)11(9)3)15-7-5-10(2)21-15/h4-8H,1-3H3,(H,19,20)/p-1
InChIKeyBWTOIVHFIZIYJT-UHFFFAOYSA-M
XLogP3.25
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate (CID 4513061) is 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)[O-])c3ccc(C)c(C)c3n2)s1.
What is the InChIKey of 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is BWTOIVHFIZIYJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO2S/c1-9-4-6-12-13(17(19)20)8-14(18-16(12)11(9)3)15-7-5-10(2)21-15/h4-8H,1-3H3,(H,19,20)/p-1.
What are the key properties of 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate?
7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 4513061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).