6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one

C22H15NOS — CID 11152016

IUPAC6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
SMILESO=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12
InChIInChI=1S/C22H15NOS/c24-21-19-12-6-14-23(19)18-11-3-4-13-20(18)25-22(21)17-10-5-8-15-7-1-2-9-16(15)17/h1-14,22H
InChIKeyGSHOISGQYADNHU-UHFFFAOYSA-N
MW341.44 g/mol
LogP5.66
Rot. Bonds1

About 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one

6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one (PubChem CID 11152016) has the molecular formula C22H15NOS and a molecular weight of 341.44 g/mol. Its IUPAC name is 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
PubChem CID11152016
Molecular FormulaC22H15NOS
Molecular Weight341.44 g/mol
Exact Mass341.09
IUPAC Name6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
SMILESO=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12
InChIInChI=1S/C22H15NOS/c24-21-19-12-6-14-23(19)18-11-3-4-13-20(18)25-22(21)17-10-5-8-15-7-1-2-9-16(15)17/h1-14,22H
InChIKeyGSHOISGQYADNHU-UHFFFAOYSA-N
XLogP5.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
The IUPAC name of 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one (CID 11152016) is 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one is O=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12.
What is the InChIKey of 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
The InChIKey is GSHOISGQYADNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NOS/c24-21-19-12-6-14-23(19)18-11-3-4-13-20(18)25-22(21)17-10-5-8-15-7-1-2-9-16(15)17/h1-14,22H.
What are the key properties of 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one has a molecular weight of 341.44 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzothiazepin-7-one is sourced from PubChem (CID 11152016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).