1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one

C25H33NO3S — CID 11362365

IUPAC1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2sc(C(=O)C(C)(C)C)c(CC(=O)N3CC[C@@H]4CCCC[C@H]4C3)c2c1
InChIInChI=1S/C25H33NO3S/c1-25(2,3)24(28)23-20(19-13-18(29-4)9-10-21(19)30-23)14-22(27)26-12-11-16-7-5-6-8-17(16)15-26/h9-10,13,16-17H,5-8,11-12,14-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyVRZYMALVFMXNIY-IRXDYDNUSA-N
MW427.61 g/mol
LogP5.72
Rot. Bonds4

About 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one

1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 11362365) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one
PubChem CID11362365
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2sc(C(=O)C(C)(C)C)c(CC(=O)N3CC[C@@H]4CCCC[C@H]4C3)c2c1
InChIInChI=1S/C25H33NO3S/c1-25(2,3)24(28)23-20(19-13-18(29-4)9-10-21(19)30-23)14-22(27)26-12-11-16-7-5-6-8-17(16)15-26/h9-10,13,16-17H,5-8,11-12,14-15H2,1-4H3/t16-,17-/m0/s1
InChIKeyVRZYMALVFMXNIY-IRXDYDNUSA-N
XLogP5.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one (CID 11362365) is 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one is COc1ccc2sc(C(=O)C(C)(C)C)c(CC(=O)N3CC[C@@H]4CCCC[C@H]4C3)c2c1.
What is the InChIKey of 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is VRZYMALVFMXNIY-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-25(2,3)24(28)23-20(19-13-18(29-4)9-10-21(19)30-23)14-22(27)26-12-11-16-7-5-6-8-17(16)15-26/h9-10,13,16-17H,5-8,11-12,14-15H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one?
1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 427.61 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-methoxy-1-benzothiophen-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11362365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).