(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C22H13ClFNOS — CID 7339760

IUPAC(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3S[C@@H]2c2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C22H13ClFNOS/c23-14-8-5-9-15(24)18(14)22-19-20(12-6-1-2-7-13(12)21(19)26)25-16-10-3-4-11-17(16)27-22/h1-11,22,25H/t22-/m1/s1
InChIKeyZQMYYDFBVVULQT-JOCHJYFZSA-N
MW393.87 g/mol
LogP6.35
Rot. Bonds1

About (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 7339760) has the molecular formula C22H13ClFNOS and a molecular weight of 393.87 g/mol. Its IUPAC name is (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID7339760
Molecular FormulaC22H13ClFNOS
Molecular Weight393.87 g/mol
Exact Mass393.04
IUPAC Name(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3S[C@@H]2c2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C22H13ClFNOS/c23-14-8-5-9-15(24)18(14)22-19-20(12-6-1-2-7-13(12)21(19)26)25-16-10-3-4-11-17(16)27-22/h1-11,22,25H/t22-/m1/s1
InChIKeyZQMYYDFBVVULQT-JOCHJYFZSA-N
XLogP6.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 7339760) is (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1C2=C(Nc3ccccc3S[C@@H]2c2c(F)cccc2Cl)c2ccccc21.
What is the InChIKey of (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is ZQMYYDFBVVULQT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H13ClFNOS/c23-14-8-5-9-15(24)18(14)22-19-20(12-6-1-2-7-13(12)21(19)26)25-16-10-3-4-11-17(16)27-22/h1-11,22,25H/t22-/m1/s1.
What are the key properties of (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
(11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 393.87 g/mol, XLogP of 6.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2-chloro-6-fluorophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 7339760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).