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

C28H21NS — CID 71457528

IUPAC11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C28H21NS/c1-3-11-19(12-4-1)25-21-15-7-8-16-22(21)27-26(25)28(20-13-5-2-6-14-20)30-24-18-10-9-17-23(24)29-27/h1-18,25-26,28H
InChIKeyCJFITVUYKIGKBQ-UHFFFAOYSA-N
MW403.55 g/mol
LogP7.42
Rot. Bonds2

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

11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 71457528) has the molecular formula C28H21NS and a molecular weight of 403.55 g/mol. Its IUPAC name is 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID71457528
Molecular FormulaC28H21NS
Molecular Weight403.55 g/mol
Exact Mass403.14
IUPAC Name11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
InChIInChI=1S/C28H21NS/c1-3-11-19(12-4-1)25-21-15-7-8-16-22(21)27-26(25)28(20-13-5-2-6-14-20)30-24-18-10-9-17-23(24)29-27/h1-18,25-26,28H
InChIKeyCJFITVUYKIGKBQ-UHFFFAOYSA-N
XLogP7.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Fluorophenyl)-4-(2-naphthyl)-2,3-dihydro-1,5-benzothiazepine
CID 359787
2,4-Diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 611171
8-chloro-11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71454003
8-chloro-12-phenyl-11-(p-tolyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71457530
11-(4-chlorophenyl)-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71462909
2-(4-Methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728660
6-(4-Chlorophenyl)-6a,7-dihydro-6H-indeno[2,1-c][1,5]benzothiazepine
CID 616921
8-methyl-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71454004
8-chloro-11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71455745
11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71459411
12-phenyl-11-(p-tolyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71462906
8-methyl-12-phenyl-11-(p-tolyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71462907

Frequently Asked Questions

What is the IUPAC name of 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 71457528) is 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is c1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1.
What is the InChIKey of 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is CJFITVUYKIGKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NS/c1-3-11-19(12-4-1)25-21-15-7-8-16-22(21)27-26(25)28(20-13-5-2-6-14-20)30-24-18-10-9-17-23(24)29-27/h1-18,25-26,28H.
What are the key properties of 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 403.55 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 71457528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).