6-phenylpyrrolo[2,1-d][1,5]benzothiazepine

C18H13NS — CID 13057872

IUPAC6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
SMILESC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C18H13NS/c1-2-7-14(8-3-1)18-13-15-9-6-12-19(15)16-10-4-5-11-17(16)20-18/h1-13H
InChIKeyXBVRXEAOFZWJAH-UHFFFAOYSA-N
MW275.38 g/mol
LogP5.08
Rot. Bonds1

About 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine

6-phenylpyrrolo[2,1-d][1,5]benzothiazepine (PubChem CID 13057872) has the molecular formula C18H13NS and a molecular weight of 275.38 g/mol. Its IUPAC name is 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine.

Molecular Properties

Compound Name6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
PubChem CID13057872
Molecular FormulaC18H13NS
Molecular Weight275.38 g/mol
Exact Mass275.08
IUPAC Name6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
SMILESC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C18H13NS/c1-2-7-14(8-3-1)18-13-15-9-6-12-19(15)16-10-4-5-11-17(16)20-18/h1-13H
InChIKeyXBVRXEAOFZWJAH-UHFFFAOYSA-N
XLogP5.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.38
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
The IUPAC name of 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine (CID 13057872) is 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine.
What is the SMILES notation for 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
The canonical SMILES for 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine is C1=C(c2ccccc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
The InChIKey is XBVRXEAOFZWJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NS/c1-2-7-14(8-3-1)18-13-15-9-6-12-19(15)16-10-4-5-11-17(16)20-18/h1-13H.
What are the key properties of 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
6-phenylpyrrolo[2,1-d][1,5]benzothiazepine has a molecular weight of 275.38 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylpyrrolo[2,1-d][1,5]benzothiazepine is sourced from PubChem (CID 13057872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).