(2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate

C17H13NO3S — CID 795666

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1
InChIInChI=1S/C17H13NO3S/c1-11-9-13(12-5-2-3-6-14(12)18-11)17(20)21-10-15(19)16-7-4-8-22-16/h2-9H,10H2,1H3
InChIKeyWPOYNEGHGYPQKE-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.64
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate (PubChem CID 795666) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate
PubChem CID795666
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1
InChIInChI=1S/C17H13NO3S/c1-11-9-13(12-5-2-3-6-14(12)18-11)17(20)21-10-15(19)16-7-4-8-22-16/h2-9H,10H2,1H3
InChIKeyWPOYNEGHGYPQKE-UHFFFAOYSA-N
XLogP3.64
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate (CID 795666) is (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate?
The InChIKey is WPOYNEGHGYPQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-11-9-13(12-5-2-3-6-14(12)18-11)17(20)21-10-15(19)16-7-4-8-22-16/h2-9H,10H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 795666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).