1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

C13H11N3O3S — CID 139055114

IUPAC1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESC[C@H](c1cc2ccccc2s1)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O3S/c1-7(16-12(18)14-11(17)15-13(16)19)10-6-8-4-2-3-5-9(8)20-10/h2-7H,1H3,(H2,14,15,17,18,19)/t7-/m1/s1
InChIKeyCJRGCKYZPKWVEV-SSDOTTSWSA-N
MW289.32 g/mol
LogP1.05
Rot. Bonds2

About 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 139055114) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID139055114
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESC[C@H](c1cc2ccccc2s1)n1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O3S/c1-7(16-12(18)14-11(17)15-13(16)19)10-6-8-4-2-3-5-9(8)20-10/h2-7H,1H3,(H2,14,15,17,18,19)/t7-/m1/s1
InChIKeyCJRGCKYZPKWVEV-SSDOTTSWSA-N
XLogP1.05
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 139055114) is 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is C[C@H](c1cc2ccccc2s1)n1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CJRGCKYZPKWVEV-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7(16-12(18)14-11(17)15-13(16)19)10-6-8-4-2-3-5-9(8)20-10/h2-7H,1H3,(H2,14,15,17,18,19)/t7-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 289.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139055114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).