(3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

C13H15NO3S — CID 11380083

IUPAC(3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOc1cccc2c1C(SC)C[C@H]1COC(=O)N21
InChIInChI=1S/C13H15NO3S/c1-16-10-5-3-4-9-12(10)11(18-2)6-8-7-17-13(15)14(8)9/h3-5,8,11H,6-7H2,1-2H3/t8-,11?/m0/s1
InChIKeySZGQNKLOOBDYPD-YMNIQAILSA-N
MW265.33 g/mol
LogP2.83
Rot. Bonds2

About (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one

(3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (PubChem CID 11380083) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.

Molecular Properties

Compound Name(3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
PubChem CID11380083
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one
SMILESCOc1cccc2c1C(SC)C[C@H]1COC(=O)N21
InChIInChI=1S/C13H15NO3S/c1-16-10-5-3-4-9-12(10)11(18-2)6-8-7-17-13(15)14(8)9/h3-5,8,11H,6-7H2,1-2H3/t8-,11?/m0/s1
InChIKeySZGQNKLOOBDYPD-YMNIQAILSA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The IUPAC name of (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one (CID 11380083) is (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one.
What is the SMILES notation for (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The canonical SMILES for (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is COc1cccc2c1C(SC)C[C@H]1COC(=O)N21.
What is the InChIKey of (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
The InChIKey is SZGQNKLOOBDYPD-YMNIQAILSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-16-10-5-3-4-9-12(10)11(18-2)6-8-7-17-13(15)14(8)9/h3-5,8,11H,6-7H2,1-2H3/t8-,11?/m0/s1.
What are the key properties of (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one?
(3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one has a molecular weight of 265.33 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-methoxy-5-methylsulfanyl-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinolin-1-one is sourced from PubChem (CID 11380083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).