11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine

C20H16ClNS — CID 164982531

IUPAC11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine
SMILESCN1Sc2cc(-c3ccccc3)ccc2C(Cl)c2ccccc21
InChIInChI=1S/C20H16ClNS/c1-22-18-10-6-5-9-16(18)20(21)17-12-11-15(13-19(17)23-22)14-7-3-2-4-8-14/h2-13,20H,1H3
InChIKeyFRUFXJHJKBEWIY-UHFFFAOYSA-N
MW337.88 g/mol
LogP6.14
Rot. Bonds1

About 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine

11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine (PubChem CID 164982531) has the molecular formula C20H16ClNS and a molecular weight of 337.88 g/mol. Its IUPAC name is 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine.

Molecular Properties

Compound Name11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine
PubChem CID164982531
Molecular FormulaC20H16ClNS
Molecular Weight337.88 g/mol
Exact Mass337.07
IUPAC Name11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine
SMILESCN1Sc2cc(-c3ccccc3)ccc2C(Cl)c2ccccc21
InChIInChI=1S/C20H16ClNS/c1-22-18-10-6-5-9-16(18)20(21)17-12-11-15(13-19(17)23-22)14-7-3-2-4-8-14/h2-13,20H,1H3
InChIKeyFRUFXJHJKBEWIY-UHFFFAOYSA-N
XLogP6.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.88
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine?
The IUPAC name of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine (CID 164982531) is 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine.
What is the SMILES notation for 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine?
The canonical SMILES for 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine is CN1Sc2cc(-c3ccccc3)ccc2C(Cl)c2ccccc21.
What is the InChIKey of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine?
The InChIKey is FRUFXJHJKBEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNS/c1-22-18-10-6-5-9-16(18)20(21)17-12-11-15(13-19(17)23-22)14-7-3-2-4-8-14/h2-13,20H,1H3.
What are the key properties of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine?
11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine has a molecular weight of 337.88 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine is sourced from PubChem (CID 164982531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).