ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate

C18H15NO3S — CID 88704277

IUPACethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2ccc(=O)n3ccccc23)c1
InChIInChI=1S/C18H15NO3S/c1-2-22-18(21)13-6-5-7-14(12-13)23-16-9-10-17(20)19-11-4-3-8-15(16)19/h3-12H,2H2,1H3
InChIKeyOWBOYLWKYFAHOK-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.63
Rot. Bonds4

About ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate

ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate (PubChem CID 88704277) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate
PubChem CID88704277
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Nameethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate
SMILESCCOC(=O)c1cccc(Sc2ccc(=O)n3ccccc23)c1
InChIInChI=1S/C18H15NO3S/c1-2-22-18(21)13-6-5-7-14(12-13)23-16-9-10-17(20)19-11-4-3-8-15(16)19/h3-12H,2H2,1H3
InChIKeyOWBOYLWKYFAHOK-UHFFFAOYSA-N
XLogP3.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate?
The IUPAC name of ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate (CID 88704277) is ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate.
What is the SMILES notation for ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate?
The canonical SMILES for ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate is CCOC(=O)c1cccc(Sc2ccc(=O)n3ccccc23)c1.
What is the InChIKey of ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate?
The InChIKey is OWBOYLWKYFAHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-2-22-18(21)13-6-5-7-14(12-13)23-16-9-10-17(20)19-11-4-3-8-15(16)19/h3-12H,2H2,1H3.
What are the key properties of ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate?
ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate has a molecular weight of 325.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxoquinolizin-1-yl)sulfanylbenzoate is sourced from PubChem (CID 88704277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).