(2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate

C20H17NO3S — CID 1077610

IUPAC(2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1cccs1
InChIInChI=1S/C20H17NO3S/c22-17(18-10-5-11-25-18)12-24-20(23)19-13-6-1-3-8-15(13)21-16-9-4-2-7-14(16)19/h1,3,5-6,8,10-11H,2,4,7,9,12H2
InChIKeyATSHBJSURJRITP-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.21
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 1077610) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID1077610
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1cccs1
InChIInChI=1S/C20H17NO3S/c22-17(18-10-5-11-25-18)12-24-20(23)19-13-6-1-3-8-15(13)21-16-9-4-2-7-14(16)19/h1,3,5-6,8,10-11H,2,4,7,9,12H2
InChIKeyATSHBJSURJRITP-UHFFFAOYSA-N
XLogP4.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.21
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) 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 1077610) is (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is ATSHBJSURJRITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c22-17(18-10-5-11-25-18)12-24-20(23)19-13-6-1-3-8-15(13)21-16-9-4-2-7-14(16)19/h1,3,5-6,8,10-11H,2,4,7,9,12H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.21, 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) 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 1077610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).