2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine

C18H20ClNOS — CID 21196

IUPAC2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2ccccc2Sc2c(Cl)cccc21
InChIInChI=1S/C18H20ClNOS/c1-20(2)10-11-21-16-12-13-6-3-4-9-17(13)22-18-14(16)7-5-8-15(18)19/h3-9,16H,10-12H2,1-2H3
InChIKeyDNFGSRDEZWRPIJ-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.67
Rot. Bonds4

About 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine

2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine (PubChem CID 21196) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
PubChem CID21196
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2ccccc2Sc2c(Cl)cccc21
InChIInChI=1S/C18H20ClNOS/c1-20(2)10-11-21-16-12-13-6-3-4-9-17(13)22-18-14(16)7-5-8-15(18)19/h3-9,16H,10-12H2,1-2H3
InChIKeyDNFGSRDEZWRPIJ-UHFFFAOYSA-N
XLogP4.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine 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 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine (CID 21196) is 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine is CN(C)CCOC1Cc2ccccc2Sc2c(Cl)cccc21.
What is the InChIKey of 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is DNFGSRDEZWRPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-20(2)10-11-21-16-12-13-6-3-4-9-17(13)22-18-14(16)7-5-8-15(18)19/h3-9,16H,10-12H2,1-2H3.
What are the key properties of 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 333.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 21196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).