11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C20H13NOS2 — CID 2879007

IUPAC11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2cccs2)c2ccccc21
InChIInChI=1S/C20H13NOS2/c22-19-13-7-2-1-6-12(13)18-17(19)20(16-10-5-11-23-16)24-15-9-4-3-8-14(15)21-18/h1-11,20-21H
InChIKeyPSQKUEXFFGOHPJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.61
Rot. Bonds1

About 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2879007) has the molecular formula C20H13NOS2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2879007
Molecular FormulaC20H13NOS2
Molecular Weight347.46 g/mol
Exact Mass347.04
IUPAC Name11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2cccs2)c2ccccc21
InChIInChI=1S/C20H13NOS2/c22-19-13-7-2-1-6-12(13)18-17(19)20(16-10-5-11-23-16)24-15-9-4-3-8-14(15)21-18/h1-11,20-21H
InChIKeyPSQKUEXFFGOHPJ-UHFFFAOYSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2879007) is 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1C2=C(Nc3ccccc3SC2c2cccs2)c2ccccc21.
What is the InChIKey of 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is PSQKUEXFFGOHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NOS2/c22-19-13-7-2-1-6-12(13)18-17(19)20(16-10-5-11-23-16)24-15-9-4-3-8-14(15)21-18/h1-11,20-21H.
What are the key properties of 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 347.46 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-thiophen-2-yl-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2879007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).