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

C18H19NO2S — CID 59065639

IUPAC5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(O)cc21
InChIInChI=1S/C18H19NO2S/c1-19(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(20)12-15(16)18/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyGGPKVGHDPNBLTN-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.93
Rot. Bonds4

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

5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol (PubChem CID 59065639) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol
PubChem CID59065639
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(O)cc21
InChIInChI=1S/C18H19NO2S/c1-19(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(20)12-15(16)18/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyGGPKVGHDPNBLTN-UHFFFAOYSA-N
XLogP3.93
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.93
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 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol?
The IUPAC name of 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol (CID 59065639) is 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol.
What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol?
The canonical SMILES for 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol is CN(C)CCOC1=Cc2ccccc2Sc2ccc(O)cc21.
What is the InChIKey of 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol?
The InChIKey is GGPKVGHDPNBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(20)12-15(16)18/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol?
5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol has a molecular weight of 313.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol is sourced from PubChem (CID 59065639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).