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

C22H16ClNS — CID 616921

IUPAC11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C22H16ClNS/c23-16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)24-19-7-3-4-8-20(19)25-22/h1-12,18,22H,13H2
InChIKeyNXJOEMUMGLDHJB-UHFFFAOYSA-N
MW361.90 g/mol
LogP6.48
Rot. Bonds1

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

11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 616921) has the molecular formula C22H16ClNS and a molecular weight of 361.90 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID616921
Molecular FormulaC22H16ClNS
Molecular Weight361.90 g/mol
Exact Mass361.07
IUPAC Name11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1
InChIInChI=1S/C22H16ClNS/c23-16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)24-19-7-3-4-8-20(19)25-22/h1-12,18,22H,13H2
InChIKeyNXJOEMUMGLDHJB-UHFFFAOYSA-N
XLogP6.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.90
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-(4-Chlorophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3106303
{2-[2-(4-Chloro-phenyl)-4-phenyl-2,3-dihydro-benzo[b][1,4]thiazepin-3-yl]-ethyl}-diethyl-amine
CID 44400855
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
4-(4-Chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4292374
4-(4-Chlorophenyl)-2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 4292374
11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71457528
11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71459411
11-(4-chlorophenyl)-8-methyl-12-phenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71459411
11-(4-methylphenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 2818063
4-(4-Chlorophenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 367362
6-(4-Fluorophenyl)-6a,7-dihydro-6H-indeno[2,1-c][1,5]benzothiazepine
CID 616918

Frequently Asked Questions

What is the IUPAC name of 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 616921) is 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Clc1ccc(C2Sc3ccccc3N=C3c4ccccc4CC32)cc1.
What is the InChIKey of 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is NXJOEMUMGLDHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNS/c23-16-11-9-14(10-12-16)22-18-13-15-5-1-2-6-17(15)21(18)24-19-7-3-4-8-20(19)25-22/h1-12,18,22H,13H2.
What are the key properties of 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine has a molecular weight of 361.90 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 616921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).