11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C22H14BrNOS — CID 2840340

IUPAC11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C22H14BrNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,22,24H
InChIKeyKYZUNOKYFLERCQ-UHFFFAOYSA-N
MW420.33 g/mol
LogP6.32
Rot. Bonds1

About 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2840340) has the molecular formula C22H14BrNOS and a molecular weight of 420.33 g/mol. Its IUPAC name is 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2840340
Molecular FormulaC22H14BrNOS
Molecular Weight420.33 g/mol
Exact Mass419.00
IUPAC Name11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C22H14BrNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,22,24H
InChIKeyKYZUNOKYFLERCQ-UHFFFAOYSA-N
XLogP6.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2840340) is 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1C2=C(Nc3ccccc3SC2c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is KYZUNOKYFLERCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNOS/c23-14-11-9-13(10-12-14)22-19-20(15-5-1-2-6-16(15)21(19)25)24-17-7-3-4-8-18(17)26-22/h1-12,22,24H.
What are the key properties of 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 420.33 g/mol, XLogP of 6.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2840340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).