1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C24H25NO2S — CID 42629136

IUPAC1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1csc2ccccc12
InChIInChI=1S/C24H25NO2S/c1-23(2)21-13-16-18(8-6-9-19(16)26)24(23,3)11-12-25(21)22(27)17-14-28-20-10-5-4-7-15(17)20/h4-10,14,21,26H,11-13H2,1-3H3/t21-,24+/m1/s1
InChIKeyUEMNBHVSWZYXIO-QPPBQGQZSA-N
MW391.54 g/mol
LogP5.36
Rot. Bonds1

About 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 42629136) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID42629136
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1csc2ccccc12
InChIInChI=1S/C24H25NO2S/c1-23(2)21-13-16-18(8-6-9-19(16)26)24(23,3)11-12-25(21)22(27)17-14-28-20-10-5-4-7-15(17)20/h4-10,14,21,26H,11-13H2,1-3H3/t21-,24+/m1/s1
InChIKeyUEMNBHVSWZYXIO-QPPBQGQZSA-N
XLogP5.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 42629136) is 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is UEMNBHVSWZYXIO-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-23(2)21-13-16-18(8-6-9-19(16)26)24(23,3)11-12-25(21)22(27)17-14-28-20-10-5-4-7-15(17)20/h4-10,14,21,26H,11-13H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 391.54 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 42629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).