11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

C29H22ClNS — CID 71459411

About 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71459411) has the molecular formula C29H22ClNS and a molecular weight of 452.02 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
• PubChem CID: 71459411
• Molecular Formula: C29H22ClNS
• Molecular Weight: 452.02 g/mol
• Exact Mass: 451.12
• IUPAC Name: 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
• SMILES: Cc1ccc2c(c1)SC(c1ccc(Cl)cc1)C1C(=N2)c2ccccc2C1c1ccccc1
• InChI: InChI=1S/C29H22ClNS/c1-18-11-16-24-25(17-18)32-29(20-12-14-21(30)15-13-20)27-26(19-7-3-2-4-8-19)22-9-5-6-10-23(22)28(27)31-24/h2-17,26-27,29H,1H3
• InChIKey: WDSCFIURCUKBKU-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.02
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

The IUPAC name of 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71459411) is 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

What is the SMILES notation for 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

The canonical SMILES for 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Cc1ccc2c(c1)SC(c1ccc(Cl)cc1)C1C(=N2)c2ccccc2C1c1ccccc1.

What is the InChIKey of 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

The InChIKey is WDSCFIURCUKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNS/c1-18-11-16-24-25(17-18)32-29(20-12-14-21(30)15-13-20)27-26(19-7-3-2-4-8-19)22-9-5-6-10-23(22)28(27)31-24/h2-17,26-27,29H,1H3.

What are the key properties of 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 452.02 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71459411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).