1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone

C14H17N3OS — CID 170895616

IUPAC1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1sc2nc3c(cc2c1N)CCC3
InChIInChI=1S/C14H17N3OS/c1-17(2)7-11(18)13-12(15)9-6-8-4-3-5-10(8)16-14(9)19-13/h6H,3-5,7,15H2,1-2H3
InChIKeyGTWLGBJIMDXTGM-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.11
Rot. Bonds3

About 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone

1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone (PubChem CID 170895616) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone
PubChem CID170895616
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)c1sc2nc3c(cc2c1N)CCC3
InChIInChI=1S/C14H17N3OS/c1-17(2)7-11(18)13-12(15)9-6-8-4-3-5-10(8)16-14(9)19-13/h6H,3-5,7,15H2,1-2H3
InChIKeyGTWLGBJIMDXTGM-UHFFFAOYSA-N
XLogP2.11
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone 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-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone (CID 170895616) is 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)c1sc2nc3c(cc2c1N)CCC3.
What is the InChIKey of 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone?
The InChIKey is GTWLGBJIMDXTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-17(2)7-11(18)13-12(15)9-6-8-4-3-5-10(8)16-14(9)19-13/h6H,3-5,7,15H2,1-2H3.
What are the key properties of 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone?
1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone has a molecular weight of 275.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 170895616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).