2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine

C20H21NOS — CID 70608542

IUPAC2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine
SMILESCN1CCOC(/C=C2/c3ccccc3CSc3ccccc32)C1
InChIInChI=1S/C20H21NOS/c1-21-10-11-22-16(13-21)12-19-17-7-3-2-6-15(17)14-23-20-9-5-4-8-18(19)20/h2-9,12,16H,10-11,13-14H2,1H3/b19-12-
InChIKeyWJTLLKMHNFDMTM-UNOMPAQXSA-N
MW323.46 g/mol
LogP4.05
Rot. Bonds1

About 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine

2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine (PubChem CID 70608542) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine
PubChem CID70608542
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine
SMILESCN1CCOC(/C=C2/c3ccccc3CSc3ccccc32)C1
InChIInChI=1S/C20H21NOS/c1-21-10-11-22-16(13-21)12-19-17-7-3-2-6-15(17)14-23-20-9-5-4-8-18(19)20/h2-9,12,16H,10-11,13-14H2,1H3/b19-12-
InChIKeyWJTLLKMHNFDMTM-UNOMPAQXSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine?
The IUPAC name of 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine (CID 70608542) is 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine.
What is the SMILES notation for 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine?
The canonical SMILES for 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine is CN1CCOC(/C=C2/c3ccccc3CSc3ccccc32)C1.
What is the InChIKey of 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine?
The InChIKey is WJTLLKMHNFDMTM-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H21NOS/c1-21-10-11-22-16(13-21)12-19-17-7-3-2-6-15(17)14-23-20-9-5-4-8-18(19)20/h2-9,12,16H,10-11,13-14H2,1H3/b19-12-.
What are the key properties of 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine?
2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine has a molecular weight of 323.46 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-4-methylmorpholine is sourced from PubChem (CID 70608542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).