9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine

C22H19NS — CID 10782602

IUPAC9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCc1cccc2c1SC(c1ccccc1)CC(c1ccccc1)=N2
InChIInChI=1S/C22H19NS/c1-16-9-8-14-19-22(16)24-21(18-12-6-3-7-13-18)15-20(23-19)17-10-4-2-5-11-17/h2-14,21H,15H2,1H3
InChIKeyLRSZRQAWDDFYQX-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.35
Rot. Bonds2

About 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine

9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 10782602) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID10782602
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCc1cccc2c1SC(c1ccccc1)CC(c1ccccc1)=N2
InChIInChI=1S/C22H19NS/c1-16-9-8-14-19-22(16)24-21(18-12-6-3-7-13-18)15-20(23-19)17-10-4-2-5-11-17/h2-14,21H,15H2,1H3
InChIKeyLRSZRQAWDDFYQX-UHFFFAOYSA-N
XLogP6.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine (CID 10782602) is 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine is Cc1cccc2c1SC(c1ccccc1)CC(c1ccccc1)=N2.
What is the InChIKey of 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is LRSZRQAWDDFYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-16-9-8-14-19-22(16)24-21(18-12-6-3-7-13-18)15-20(23-19)17-10-4-2-5-11-17/h2-14,21H,15H2,1H3.
What are the key properties of 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 329.47 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 10782602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).