11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide

C20H16ClNOS — CID 167113340

IUPAC11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide
SMILESCN1c2ccccc2C(Cl)c2ccc(-c3ccccc3)cc2S1=O
InChIInChI=1S/C20H16ClNOS/c1-22-18-10-6-5-9-16(18)20(21)17-12-11-15(13-19(17)24(22)23)14-7-3-2-4-8-14/h2-13,20H,1H3
InChIKeyGVDZYDRKPYPFHM-UHFFFAOYSA-N
MW353.87 g/mol
LogP5.15
Rot. Bonds1

About 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide

11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide (PubChem CID 167113340) has the molecular formula C20H16ClNOS and a molecular weight of 353.87 g/mol. Its IUPAC name is 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide.

Molecular Properties

Compound Name11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide
PubChem CID167113340
Molecular FormulaC20H16ClNOS
Molecular Weight353.87 g/mol
Exact Mass353.06
IUPAC Name11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide
SMILESCN1c2ccccc2C(Cl)c2ccc(-c3ccccc3)cc2S1=O
InChIInChI=1S/C20H16ClNOS/c1-22-18-10-6-5-9-16(18)20(21)17-12-11-15(13-19(17)24(22)23)14-7-3-2-4-8-14/h2-13,20H,1H3
InChIKeyGVDZYDRKPYPFHM-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.87
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine
CID 164982531
3-chloro-N,6-dimethyl-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239919
5,10-dimethyl-2-phenylphenazine
CID 22055373
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
4-chloro-1-methyl-6-phenyl-1,2,3,4-tetrahydronaphthalene
CID 115418008
1-[3-(4-phenylphenyl)phenyl]-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]-5-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124478
bis(1,3-diphenylbenzene);ethane
CID 144938975
1-(3-phenylphenyl)-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]-5-[3-(3-phenylphenyl)-5-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 177124504
1,3-bis(3,5-diphenylphenyl)-5-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]benzene
CID 166563615
2,3-dimethyl-5-phenyl-2H-1,3-benzoxazole
CID 23446366
4-chloro-3-methyl-2-phenyl-4H-quinazoline
CID 145198761

Frequently Asked Questions

What is the IUPAC name of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide?
The IUPAC name of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide (CID 167113340) is 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide.
What is the SMILES notation for 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide?
The canonical SMILES for 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide is CN1c2ccccc2C(Cl)c2ccc(-c3ccccc3)cc2S1=O.
What is the InChIKey of 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide?
The InChIKey is GVDZYDRKPYPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNOS/c1-22-18-10-6-5-9-16(18)20(21)17-12-11-15(13-19(17)24(22)23)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 5-oxide?
11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide has a molecular weight of 353.87 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-6-methyl-3-phenyl-11H-benzo[c][2,1]benzothiazepine 5-oxide is sourced from PubChem (CID 167113340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).