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

C28H19Cl2NS — CID 71454003

IUPAC8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C28H19Cl2NS/c29-19-12-10-18(11-13-19)28-26-25(17-6-2-1-3-7-17)21-8-4-5-9-22(21)27(26)31-23-15-14-20(30)16-24(23)32-28/h1-16,25-26,28H
InChIKeyXETWEGMBIDSUMV-UHFFFAOYSA-N
MW472.44 g/mol
LogP8.72
Rot. Bonds2

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

8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71454003) has the molecular formula C28H19Cl2NS and a molecular weight of 472.44 g/mol. Its IUPAC name is 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID71454003
Molecular FormulaC28H19Cl2NS
Molecular Weight472.44 g/mol
Exact Mass471.06
IUPAC Name8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C28H19Cl2NS/c29-19-12-10-18(11-13-19)28-26-25(17-6-2-1-3-7-17)21-8-4-5-9-22(21)27(26)31-23-15-14-20(30)16-24(23)32-28/h1-16,25-26,28H
InChIKeyXETWEGMBIDSUMV-UHFFFAOYSA-N
XLogP8.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71454003) is 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Clc1ccc(C2Sc3cc(Cl)ccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1.
What is the InChIKey of 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is XETWEGMBIDSUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2NS/c29-19-12-10-18(11-13-19)28-26-25(17-6-2-1-3-7-17)21-8-4-5-9-22(21)27(26)31-23-15-14-20(30)16-24(23)32-28/h1-16,25-26,28H.
What are the key properties of 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 472.44 g/mol, XLogP of 8.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71454003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).