11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine

C22H20OS — CID 13029850

IUPAC11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine
SMILESCCOC1(c2ccccc2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C22H20OS/c1-2-23-22(18-11-4-3-5-12-18)19-13-7-6-10-17(19)16-24-21-15-9-8-14-20(21)22/h3-15H,2,16H2,1H3
InChIKeyASSZXUVXJXEKKW-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.62
Rot. Bonds3

About 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine

11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine (PubChem CID 13029850) has the molecular formula C22H20OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine.

Molecular Properties

Compound Name11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine
PubChem CID13029850
Molecular FormulaC22H20OS
Molecular Weight332.47 g/mol
Exact Mass332.12
IUPAC Name11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine
SMILESCCOC1(c2ccccc2)c2ccccc2CSc2ccccc21
InChIInChI=1S/C22H20OS/c1-2-23-22(18-11-4-3-5-12-18)19-13-7-6-10-17(19)16-24-21-15-9-8-14-20(21)22/h3-15H,2,16H2,1H3
InChIKeyASSZXUVXJXEKKW-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine?
The IUPAC name of 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine (CID 13029850) is 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine.
What is the SMILES notation for 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine?
The canonical SMILES for 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine is CCOC1(c2ccccc2)c2ccccc2CSc2ccccc21.
What is the InChIKey of 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine?
The InChIKey is ASSZXUVXJXEKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20OS/c1-2-23-22(18-11-4-3-5-12-18)19-13-7-6-10-17(19)16-24-21-15-9-8-14-20(21)22/h3-15H,2,16H2,1H3.
What are the key properties of 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine?
11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine has a molecular weight of 332.47 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxy-11-phenyl-6H-benzo[c][1]benzothiepine is sourced from PubChem (CID 13029850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).