(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one

C16H21NO2S — CID 102466490

IUPAC(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one
SMILESCOc1ccc2c(c1)C(=O)N1[C@@H](C(C)C)CS[C@@H]1[C@@H]2C
InChIInChI=1S/C16H21NO2S/c1-9(2)14-8-20-16-10(3)12-6-5-11(19-4)7-13(12)15(18)17(14)16/h5-7,9-10,14,16H,8H2,1-4H3/t10-,14-,16-/m1/s1
InChIKeyUQFIGFCWZPEMJJ-QSGSBWRWSA-N
MW291.42 g/mol
LogP3.35
Rot. Bonds2

About (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one

(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one (PubChem CID 102466490) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one.

Molecular Properties

Compound Name(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one
PubChem CID102466490
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one
SMILESCOc1ccc2c(c1)C(=O)N1[C@@H](C(C)C)CS[C@@H]1[C@@H]2C
InChIInChI=1S/C16H21NO2S/c1-9(2)14-8-20-16-10(3)12-6-5-11(19-4)7-13(12)15(18)17(14)16/h5-7,9-10,14,16H,8H2,1-4H3/t10-,14-,16-/m1/s1
InChIKeyUQFIGFCWZPEMJJ-QSGSBWRWSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one?
The IUPAC name of (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one (CID 102466490) is (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one.
What is the SMILES notation for (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one?
The canonical SMILES for (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one is COc1ccc2c(c1)C(=O)N1[C@@H](C(C)C)CS[C@@H]1[C@@H]2C.
What is the InChIKey of (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one?
The InChIKey is UQFIGFCWZPEMJJ-QSGSBWRWSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-9(2)14-8-20-16-10(3)12-6-5-11(19-4)7-13(12)15(18)17(14)16/h5-7,9-10,14,16H,8H2,1-4H3/t10-,14-,16-/m1/s1.
What are the key properties of (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one?
(3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one has a molecular weight of 291.42 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,10aR)-7-methoxy-10-methyl-3-propan-2-yl-2,3,10,10a-tetrahydro-[1,3]thiazolo[3,2-b]isoquinolin-5-one is sourced from PubChem (CID 102466490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).