azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

C20H24N2O3S2 — CID 647556

IUPACazepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCCC1
InChIInChI=1S/C20H24N2O3S2/c23-20(21-11-5-1-2-6-12-21)18-14-16-8-3-4-9-17(16)15-22(18)27(24,25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2
InChIKeySVGCHEWEZBDBQU-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.27
Rot. Bonds3

About azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone

azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (PubChem CID 647556) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
PubChem CID647556
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Nameazepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCCC1
InChIInChI=1S/C20H24N2O3S2/c23-20(21-11-5-1-2-6-12-21)18-14-16-8-3-4-9-17(16)15-22(18)27(24,25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2
InChIKeySVGCHEWEZBDBQU-UHFFFAOYSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone 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 azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The IUPAC name of azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone (CID 647556) is azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1cccs1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
The InChIKey is SVGCHEWEZBDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c23-20(21-11-5-1-2-6-12-21)18-14-16-8-3-4-9-17(16)15-22(18)27(24,25)19-10-7-13-26-19/h3-4,7-10,13,18H,1-2,5-6,11-12,14-15H2.
What are the key properties of azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone?
azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone has a molecular weight of 404.56 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone is sourced from PubChem (CID 647556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).