6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine

C18H15NS — CID 14976073

IUPAC6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
SMILESc1ccc(C2Sc3ccccc3Cn3cccc32)cc1
InChIInChI=1S/C18H15NS/c1-2-7-14(8-3-1)18-16-10-6-12-19(16)13-15-9-4-5-11-17(15)20-18/h1-12,18H,13H2
InChIKeyGMKUFNCUVBJTFE-UHFFFAOYSA-N
MW277.39 g/mol
LogP4.73
Rot. Bonds1

About 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine

6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine (PubChem CID 14976073) has the molecular formula C18H15NS and a molecular weight of 277.39 g/mol. Its IUPAC name is 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine.

Molecular Properties

Compound Name6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
PubChem CID14976073
Molecular FormulaC18H15NS
Molecular Weight277.39 g/mol
Exact Mass277.09
IUPAC Name6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
SMILESc1ccc(C2Sc3ccccc3Cn3cccc32)cc1
InChIInChI=1S/C18H15NS/c1-2-7-14(8-3-1)18-16-10-6-12-19(16)13-15-9-4-5-11-17(15)20-18/h1-12,18H,13H2
InChIKeyGMKUFNCUVBJTFE-UHFFFAOYSA-N
XLogP4.73
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
The IUPAC name of 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine (CID 14976073) is 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine.
What is the SMILES notation for 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
The canonical SMILES for 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine is c1ccc(C2Sc3ccccc3Cn3cccc32)cc1.
What is the InChIKey of 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
The InChIKey is GMKUFNCUVBJTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NS/c1-2-7-14(8-3-1)18-16-10-6-12-19(16)13-15-9-4-5-11-17(15)20-18/h1-12,18H,13H2.
What are the key properties of 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine has a molecular weight of 277.39 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine is sourced from PubChem (CID 14976073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).