(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one

C17H15NOS — CID 10731535

IUPAC(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one
SMILESO=C1CC[C@@H]2[C@@H](c3ccccc3)Sc3ccccc3N12
InChIInChI=1S/C17H15NOS/c19-16-11-10-14-17(12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)18(14)16/h1-9,14,17H,10-11H2/t14-,17-/m1/s1
InChIKeyAINFAFQBIKAVTG-RHSMWYFYSA-N
MW281.38 g/mol
LogP4.03
Rot. Bonds1

About (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one

(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one (PubChem CID 10731535) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one.

Molecular Properties

Compound Name(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one
PubChem CID10731535
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one
SMILESO=C1CC[C@@H]2[C@@H](c3ccccc3)Sc3ccccc3N12
InChIInChI=1S/C17H15NOS/c19-16-11-10-14-17(12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)18(14)16/h1-9,14,17H,10-11H2/t14-,17-/m1/s1
InChIKeyAINFAFQBIKAVTG-RHSMWYFYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one?
The IUPAC name of (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one (CID 10731535) is (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one.
What is the SMILES notation for (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one?
The canonical SMILES for (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one is O=C1CC[C@@H]2[C@@H](c3ccccc3)Sc3ccccc3N12.
What is the InChIKey of (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one?
The InChIKey is AINFAFQBIKAVTG-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H15NOS/c19-16-11-10-14-17(12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)18(14)16/h1-9,14,17H,10-11H2/t14-,17-/m1/s1.
What are the key properties of (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one?
(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one has a molecular weight of 281.38 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzothiazin-1-one is sourced from PubChem (CID 10731535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).