11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C22H14BrNOS — CID 3751344

IUPAC11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(Br)c3)C12
InChIInChI=1S/C22H14BrNOS/c23-14-7-5-6-13(12-14)22-19-20(15-8-1-2-9-16(15)21(19)25)24-17-10-3-4-11-18(17)26-22/h1-12,19,22H
InChIKeyMMLHVFADLFMJOB-UHFFFAOYSA-N
MW420.33 g/mol
LogP6.23
Rot. Bonds1

About 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 3751344) has the molecular formula C22H14BrNOS and a molecular weight of 420.33 g/mol. Its IUPAC name is 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID3751344
Molecular FormulaC22H14BrNOS
Molecular Weight420.33 g/mol
Exact Mass419.00
IUPAC Name11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(Br)c3)C12
InChIInChI=1S/C22H14BrNOS/c23-14-7-5-6-13(12-14)22-19-20(15-8-1-2-9-16(15)21(19)25)24-17-10-3-4-11-18(17)26-22/h1-12,19,22H
InChIKeyMMLHVFADLFMJOB-UHFFFAOYSA-N
XLogP6.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 3751344) is 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(Br)c3)C12.
What is the InChIKey of 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is MMLHVFADLFMJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNOS/c23-14-7-5-6-13(12-14)22-19-20(15-8-1-2-9-16(15)21(19)25)24-17-10-3-4-11-18(17)26-22/h1-12,19,22H.
What are the key properties of 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 420.33 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 3751344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).