11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride

C15H14ClNOS — CID 21415455

IUPAC11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride
SMILESCl.[H]/N=S1\c2ccccc2C=Cc2cc(OC)ccc21
InChIInChI=1S/C15H13NOS.ClH/c1-17-13-8-9-15-12(10-13)7-6-11-4-2-3-5-14(11)18(15)16;/h2-10,16H,1H3;1H
InChIKeyNCBZUAPCLDUAFZ-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.40
Rot. Bonds1

About 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride

11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride (PubChem CID 21415455) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride.

Molecular Properties

Compound Name11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride
PubChem CID21415455
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride
SMILESCl.[H]/N=S1\c2ccccc2C=Cc2cc(OC)ccc21
InChIInChI=1S/C15H13NOS.ClH/c1-17-13-8-9-15-12(10-13)7-6-11-4-2-3-5-14(11)18(15)16;/h2-10,16H,1H3;1H
InChIKeyNCBZUAPCLDUAFZ-UHFFFAOYSA-N
XLogP4.40
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride?
The IUPAC name of 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride (CID 21415455) is 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride.
What is the SMILES notation for 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride?
The canonical SMILES for 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride is Cl.[H]/N=S1\c2ccccc2C=Cc2cc(OC)ccc21.
What is the InChIKey of 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride?
The InChIKey is NCBZUAPCLDUAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS.ClH/c1-17-13-8-9-15-12(10-13)7-6-11-4-2-3-5-14(11)18(15)16;/h2-10,16H,1H3;1H.
What are the key properties of 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride?
11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-imino-3-methoxybenzo[b][1]benzothiepine;hydrochloride is sourced from PubChem (CID 21415455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).