11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C21H25N3O2S — CID 166590393

IUPAC11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCCc1sc2ccccc2c1CN1CCN2C(=O)C3CCCN3C(=O)C2C1
InChIInChI=1S/C21H25N3O2S/c1-2-18-15(14-6-3-4-8-19(14)27-18)12-22-10-11-24-17(13-22)21(26)23-9-5-7-16(23)20(24)25/h3-4,6,8,16-17H,2,5,7,9-13H2,1H3
InChIKeyRLVLGLXCVKDODY-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.48
Rot. Bonds3

About 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 166590393) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID166590393
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCCc1sc2ccccc2c1CN1CCN2C(=O)C3CCCN3C(=O)C2C1
InChIInChI=1S/C21H25N3O2S/c1-2-18-15(14-6-3-4-8-19(14)27-18)12-22-10-11-24-17(13-22)21(26)23-9-5-7-16(23)20(24)25/h3-4,6,8,16-17H,2,5,7,9-13H2,1H3
InChIKeyRLVLGLXCVKDODY-UHFFFAOYSA-N
XLogP2.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 166590393) is 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is CCc1sc2ccccc2c1CN1CCN2C(=O)C3CCCN3C(=O)C2C1.
What is the InChIKey of 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is RLVLGLXCVKDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-18-15(14-6-3-4-8-19(14)27-18)12-22-10-11-24-17(13-22)21(26)23-9-5-7-16(23)20(24)25/h3-4,6,8,16-17H,2,5,7,9-13H2,1H3.
What are the key properties of 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 383.52 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-ethyl-1-benzothiophen-3-yl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 166590393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).