8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

C28H20ClNS — CID 71455745

About 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71455745) has the molecular formula C28H20ClNS and a molecular weight of 438.00 g/mol. Its IUPAC name is 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

• Compound Name: 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
• PubChem CID: 71455745
• Molecular Formula: C28H20ClNS
• Molecular Weight: 438.00 g/mol
• Exact Mass: 437.10
• IUPAC Name: 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
• SMILES: Clc1ccc2c(c1)SC(c1ccccc1)C1C(=N2)c2ccccc2C1c1ccccc1
• InChI: InChI=1S/C28H20ClNS/c29-20-15-16-23-24(17-20)31-28(19-11-5-2-6-12-19)26-25(18-9-3-1-4-10-18)21-13-7-8-14-22(21)27(26)30-23/h1-17,25-26,28H
• InChIKey: NAGCVRCWFWUITK-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.00
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

The IUPAC name of 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71455745) is 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

What is the SMILES notation for 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

The canonical SMILES for 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Clc1ccc2c(c1)SC(c1ccccc1)C1C(=N2)c2ccccc2C1c1ccccc1.

What is the InChIKey of 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

The InChIKey is NAGCVRCWFWUITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNS/c29-20-15-16-23-24(17-20)31-28(19-11-5-2-6-12-19)26-25(18-9-3-1-4-10-18)21-13-7-8-14-22(21)27(26)30-23/h1-17,25-26,28H.

What are the key properties of 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?

8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 438.00 g/mol, XLogP of 8.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71455745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).