(2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate

C20H13NO3S — CID 139237645

IUPAC(2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)c1cc2cc3ccccc3nc2s1
InChIInChI=1S/C20H13NO3S/c1-12(22)15-7-3-5-9-17(15)24-20(23)18-11-14-10-13-6-2-4-8-16(13)21-19(14)25-18/h2-11H,1H3
InChIKeyOWGZLGPULJPVLL-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.87
Rot. Bonds3

About (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate

(2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate (PubChem CID 139237645) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate.

Molecular Properties

Compound Name(2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate
PubChem CID139237645
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name(2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)c1cc2cc3ccccc3nc2s1
InChIInChI=1S/C20H13NO3S/c1-12(22)15-7-3-5-9-17(15)24-20(23)18-11-14-10-13-6-2-4-8-16(13)21-19(14)25-18/h2-11H,1H3
InChIKeyOWGZLGPULJPVLL-UHFFFAOYSA-N
XLogP4.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate?
The IUPAC name of (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate (CID 139237645) is (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate.
What is the SMILES notation for (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate?
The canonical SMILES for (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate is CC(=O)c1ccccc1OC(=O)c1cc2cc3ccccc3nc2s1.
What is the InChIKey of (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate?
The InChIKey is OWGZLGPULJPVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO3S/c1-12(22)15-7-3-5-9-17(15)24-20(23)18-11-14-10-13-6-2-4-8-16(13)21-19(14)25-18/h2-11H,1H3.
What are the key properties of (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate?
(2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) thieno[2,3-b]quinoline-2-carboxylate is sourced from PubChem (CID 139237645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).