3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol

C18H18ClNO2S — CID 12882320

IUPAC3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol
SMILESCN(C)CCOC1=Cc2ccc(O)cc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeyMOEFMTBUTHFFHY-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.59
Rot. Bonds4

About 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol

3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol (PubChem CID 12882320) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol.

Molecular Properties

Compound Name3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol
PubChem CID12882320
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol
SMILESCN(C)CCOC1=Cc2ccc(O)cc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeyMOEFMTBUTHFFHY-UHFFFAOYSA-N
XLogP4.59
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol?
The IUPAC name of 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol (CID 12882320) is 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol.
What is the SMILES notation for 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol?
The canonical SMILES for 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol is CN(C)CCOC1=Cc2ccc(O)cc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol?
The InChIKey is MOEFMTBUTHFFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-20(2)7-8-22-16-9-12-3-5-14(21)11-18(12)23-17-6-4-13(19)10-15(16)17/h3-6,9-11,21H,7-8H2,1-2H3.
What are the key properties of 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol?
3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol has a molecular weight of 347.87 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol is sourced from PubChem (CID 12882320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).