methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate

C20H24N2O4S — CID 3667048

IUPACmethyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
SMILESCOC(=O)CCCCCN1C(=O)CCSC1c1ccc2cccc(O)c2n1
InChIInChI=1S/C20H24N2O4S/c1-26-18(25)8-3-2-4-12-22-17(24)11-13-27-20(22)15-10-9-14-6-5-7-16(23)19(14)21-15/h5-7,9-10,20,23H,2-4,8,11-13H2,1H3
InChIKeyPNBPVADHVPIAKR-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.64
Rot. Bonds7

About methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate

methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate (PubChem CID 3667048) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
PubChem CID3667048
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate
SMILESCOC(=O)CCCCCN1C(=O)CCSC1c1ccc2cccc(O)c2n1
InChIInChI=1S/C20H24N2O4S/c1-26-18(25)8-3-2-4-12-22-17(24)11-13-27-20(22)15-10-9-14-6-5-7-16(23)19(14)21-15/h5-7,9-10,20,23H,2-4,8,11-13H2,1H3
InChIKeyPNBPVADHVPIAKR-UHFFFAOYSA-N
XLogP3.64
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
The IUPAC name of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate (CID 3667048) is methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate.
What is the SMILES notation for methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
The canonical SMILES for methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate is COC(=O)CCCCCN1C(=O)CCSC1c1ccc2cccc(O)c2n1.
What is the InChIKey of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
The InChIKey is PNBPVADHVPIAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-18(25)8-3-2-4-12-22-17(24)11-13-27-20(22)15-10-9-14-6-5-7-16(23)19(14)21-15/h5-7,9-10,20,23H,2-4,8,11-13H2,1H3.
What are the key properties of methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate?
methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate has a molecular weight of 388.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(8-hydroxyquinolin-2-yl)-4-oxo-1,3-thiazinan-3-yl]hexanoate is sourced from PubChem (CID 3667048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).