ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide

C16H19NO2S — CID 142255505

IUPACethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide
SMILESCC.CC1c2ccccc2CS(=O)(=O)c2ncccc21
InChIInChI=1S/C14H13NO2S.C2H6/c1-10-12-6-3-2-5-11(12)9-18(16,17)14-13(10)7-4-8-15-14;1-2/h2-8,10H,9H2,1H3;1-2H3
InChIKeyODMPBJQNFIIPQZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.55
Rot. Bonds

About ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide

ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide (PubChem CID 142255505) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide.

Molecular Properties

Compound Nameethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide
PubChem CID142255505
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide
SMILESCC.CC1c2ccccc2CS(=O)(=O)c2ncccc21
InChIInChI=1S/C14H13NO2S.C2H6/c1-10-12-6-3-2-5-11(12)9-18(16,17)14-13(10)7-4-8-15-14;1-2/h2-8,10H,9H2,1H3;1-2H3
InChIKeyODMPBJQNFIIPQZ-UHFFFAOYSA-N
XLogP3.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide 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 ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide?
The IUPAC name of ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide (CID 142255505) is ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide.
What is the SMILES notation for ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide?
The canonical SMILES for ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide is CC.CC1c2ccccc2CS(=O)(=O)c2ncccc21.
What is the InChIKey of ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide?
The InChIKey is ODMPBJQNFIIPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S.C2H6/c1-10-12-6-3-2-5-11(12)9-18(16,17)14-13(10)7-4-8-15-14;1-2/h2-8,10H,9H2,1H3;1-2H3.
What are the key properties of ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide?
ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide has a molecular weight of 289.40 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-methyl-6,11-dihydro-[2]benzothiepino[3,4-b]pyridine 5,5-dioxide is sourced from PubChem (CID 142255505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).