(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

C22H16ClNS — CID 7201232

IUPAC(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1cccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)c1
InChIInChI=1S/C22H16ClNS/c23-16-8-5-7-15(12-16)22-18-13-14-6-1-2-9-17(14)21(18)24-19-10-3-4-11-20(19)25-22/h1-12,18,22H,13H2/t18-,22+/m1/s1
InChIKeyWXBPCAALBKLWFH-GCJKJVERSA-N
MW361.90 g/mol
LogP6.48
Rot. Bonds1

About (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine

(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (PubChem CID 7201232) has the molecular formula C22H16ClNS and a molecular weight of 361.90 g/mol. Its IUPAC name is (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
PubChem CID7201232
Molecular FormulaC22H16ClNS
Molecular Weight361.90 g/mol
Exact Mass361.07
IUPAC Name(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
SMILESClc1cccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)c1
InChIInChI=1S/C22H16ClNS/c23-16-8-5-7-15(12-16)22-18-13-14-6-1-2-9-17(14)21(18)24-19-10-3-4-11-20(19)25-22/h1-12,18,22H,13H2/t18-,22+/m1/s1
InChIKeyWXBPCAALBKLWFH-GCJKJVERSA-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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Frequently Asked Questions

What is the IUPAC name of (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The IUPAC name of (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine (CID 7201232) is (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine.
What is the SMILES notation for (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The canonical SMILES for (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is Clc1cccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)c1.
What is the InChIKey of (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
The InChIKey is WXBPCAALBKLWFH-GCJKJVERSA-N. The full InChI is InChI=1S/C22H16ClNS/c23-16-8-5-7-15(12-16)22-18-13-14-6-1-2-9-17(14)21(18)24-19-10-3-4-11-20(19)25-22/h1-12,18,22H,13H2/t18-,22+/m1/s1.
What are the key properties of (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine?
(11R,11aR)-11-(3-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 (11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine is sourced from PubChem (CID 7201232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).