2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine

C18H19NOS — CID 35890

IUPAC2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31
InChIInChI=1S/C18H19NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,13H,11-12H2,1-2H3
InChIKeyJDLCNBJQSZSYOS-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.20
Rot. Bonds4

About 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine

2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine (PubChem CID 35890) has the molecular formula C18H19NOS and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine
PubChem CID35890
Molecular FormulaC18H19NOS
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31
InChIInChI=1S/C18H19NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,13H,11-12H2,1-2H3
InChIKeyJDLCNBJQSZSYOS-UHFFFAOYSA-N
XLogP4.20
TPSA37.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity368

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine?
The IUPAC name of 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine (CID 35890) is 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine?
The canonical SMILES for 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine is CN(C)CCOC1=CC2=CC=CC=C2SC3=CC=CC=C31.
What is the InChIKey of 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine?
The InChIKey is JDLCNBJQSZSYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19(2)11-12-20-16-13-14-7-3-5-9-17(14)21-18-10-6-4-8-15(16)18/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine?
2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine has a molecular weight of 297.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine is sourced from PubChem (CID 35890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).